# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_rm1702d
_database_code_depnum_ccdc_archive 'CCDC 1550609'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMX02_rm1702d             
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: Largest residual electron desity peak of 1.17 e- is 
positioned 2.29 A from H17a, however, this is also 2.31 A from
F5. This fluorine atom displayed disorder in vicinity to the 
disordered BF4- anion which may explain this large unmodelled 
electron density.
;
_vrf_PLAT018_rm1702d             
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: Theta cutoff was applied to remove low intensity high
angle reflections from least square refinement where high ESD ratios
were noted (bad reflections)
;
_vrf_PLAT094_rm1702d             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.62 Report
RESPONSE: Residual electron density remains about the BF4- anion
whcih shows translational disorder. Attempts to model this were
partially successful, in addition residual e- density about the main
residue remains <0.5 e-/A3.
;
_vrf_PLAT097_rm1702d             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.17 eA-3  
RESPONSE: See above response
;
_vrf_PLAT244_rm1702d             
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         B1 Check 
RESPONSE: Translational disorder in BF4- anion led to high Ueq of 
all atoms in one molecule of BF4. Therefore, elongated ellipsoids
present for B1.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H34 N2 O3 P, B F4'
_chemical_formula_sum            'C20 H34 B F4 N2 O3 P'
_chemical_formula_weight         468.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_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                   19.4905(5)
_cell_length_b                   7.7502(2)
_cell_length_c                   15.2759(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.808(2)
_cell_angle_gamma                90
_cell_volume                     2291.25(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6096
_cell_measurement_theta_min      4.5150
_cell_measurement_theta_max      73.5670

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    1.570
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41g (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Agilent Supernova Dual Atlas w/ CCD detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15730
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.482
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8248
_reflns_number_gt                7202
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.997

_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       'CrysAlisPro 1.171.38.41g (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41g (Rigaku OD, 2015)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHELL and Mercury'
_computing_publication_material  XCIF

_refine_special_details          
;
 Refined as a 2-component inversion twin.

Structure was solved using direct methods to reveal 
non-H atoms with subsequent non-H atoms being 
revealed using difference map. H-atoms were added at 
calculated positions using a riding model.

OMIT command used on bad reflections with cut off of theta=67.5
to remove anomalous weak high angle reflections with poor 
data completeness.

One of the two BF4- counterions shows considerable translational
disorder, the worst case being the fluorine atom F8 which was
modelled over two sites and refined anisotropically using PART
and FVAR commands. Other residual electron density remains about 
these counterions with residual e- density remaining <0.5 e-/A3
about the main residue.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1298P)²+1.1459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(5)
_chemical_absolute_configuration as
_refine_ls_number_reflns         8248
_refine_ls_number_parameters     586
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2058
_refine_ls_wR_factor_gt          0.1938
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_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 0.70010(7) 0.4100(2) 0.41272(9) 0.0293(4) Uani 1 1 d . . . . .
P2 P 0.69937(7) 0.27505(19) 0.91423(9) 0.0288(4) Uani 1 1 d . . . . .
N3 N 0.7727(2) 0.3385(7) 0.8649(3) 0.0270(11) Uani 1 1 d . . . . .
N1 N 0.7730(2) 0.3435(7) 0.3638(3) 0.0296(11) Uani 1 1 d . . . . .
N2 N 0.8404(3) 0.3177(8) 0.2493(3) 0.0332(12) Uani 1 1 d . . . . .
C12 C 0.8900(3) 0.4611(9) 0.8850(4) 0.0371(14) Uani 1 1 d . . . . .
C3 C 0.7813(3) 0.3391(8) 0.2789(4) 0.0281(12) Uani 1 1 d . . . . .
H3 H 0.7414 0.3523 0.2372 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8367(3) 0.3069(10) 0.4243(4) 0.0346(14) Uani 1 1 d . . . . .
H5 H 0.8302 0.3359 0.4865 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9070(3) 0.3026(10) 0.3115(4) 0.0339(14) Uani 1 1 d . . . . .
C1 C 0.8437(4) 0.2842(12) 0.1548(4) 0.0498(18) Uani 1 1 d . . . . .
H1A H 0.8712 0.3745 0.1306 0.075 Uiso 1 1 calc R U . . .
H1B H 0.7969 0.2843 0.1233 0.075 Uiso 1 1 calc R U . . .
H1C H 0.8653 0.1716 0.1477 0.075 Uiso 1 1 calc R U . . .
C2 C 0.9675(3) 0.3605(11) 0.2634(5) 0.0473(18) Uani 1 1 d . . . . .
H2A H 0.9613 0.4817 0.2460 0.071 Uiso 1 1 calc R U . . .
H2B H 0.9693 0.2892 0.2107 0.071 Uiso 1 1 calc R U . . .
H2C H 1.0108 0.3478 0.3026 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8389(3) 0.3443(10) 0.9263(4) 0.0344(14) Uani 1 1 d . . . . .
H10 H 0.8310 0.3859 0.9862 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7783(3) 0.3339(9) 0.7792(4) 0.0321(14) Uani 1 1 d . . . . .
H6 H 0.7373 0.3279 0.7390 0.039 Uiso 1 1 calc R U . . .
C9 C 0.9038(3) 0.3415(9) 0.8077(4) 0.0335(14) Uani 1 1 d . . . . .
C8 C 0.9624(3) 0.3977(12) 0.7561(5) 0.0489(18) Uani 1 1 d . . . . .
H8A H 1.0054 0.4065 0.7963 0.073 Uiso 1 1 calc R U . . .
H8B H 0.9514 0.5102 0.7288 0.073 Uiso 1 1 calc R U . . .
H8C H 0.9682 0.3124 0.7102 0.073 Uiso 1 1 calc R U . . .
C7 C 0.8378(4) 0.3156(13) 0.6523(5) 0.057(2) Uani 1 1 d . . . . .
H7A H 0.7903 0.3004 0.6241 0.086 Uiso 1 1 calc R U . . .
H7B H 0.8653 0.2139 0.6411 0.086 Uiso 1 1 calc R U . . .
H7C H 0.8580 0.4182 0.6280 0.086 Uiso 1 1 calc R U . . .
N4 N 0.8373(3) 0.3373(8) 0.7479(3) 0.0331(12) Uani 1 1 d . . . . .
C15 C 0.5880(3) 0.2963(9) 0.2472(4) 0.0329(13) Uani 1 1 d . . . . .
C16 C 0.5394(3) 0.4111(10) 0.3698(4) 0.0340(13) Uani 1 1 d . . . . .
C14 C 0.6486(3) 0.5389(9) 0.3243(4) 0.0333(14) Uani 1 1 d . . . . .
C19 C 0.6392(3) 0.2201(8) 0.3999(4) 0.0312(13) Uani 1 1 d . . . . .
C18 C 0.6630(3) 0.0807(9) 0.4652(4) 0.0371(15) Uani 1 1 d . . . . .
H18A H 0.6669 0.1279 0.5250 0.056 Uiso 1 1 calc R U . . .
H18B H 0.7082 0.0376 0.4530 0.056 Uiso 1 1 calc R U . . .
H18C H 0.6296 -0.0142 0.4599 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5679(3) 0.2390(10) 0.1535(4) 0.0419(16) Uani 1 1 d . . . . .
H17A H 0.6090 0.1994 0.1283 0.063 Uiso 1 1 calc R U . . .
H17B H 0.5470 0.3360 0.1188 0.063 Uiso 1 1 calc R U . . .
H17C H 0.5344 0.1444 0.1525 0.063 Uiso 1 1 calc R U . . .
O1 O 0.57607(19) 0.2887(6) 0.4284(3) 0.0331(10) Uani 1 1 d . . . . .
O2 O 0.63102(19) 0.4442(6) 0.2422(3) 0.0317(9) Uani 1 1 d . . . . .
O3 O 0.5261(2) 0.3411(6) 0.2833(3) 0.0358(10) Uani 1 1 d . . . . .
C20 C 0.6245(3) 0.1561(9) 0.3060(4) 0.0316(13) Uani 1 1 d . . . . .
H20A H 0.5950 0.0519 0.3043 0.038 Uiso 1 1 calc R U . . .
H20B H 0.6685 0.1242 0.2836 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4711(3) 0.4415(12) 0.4030(5) 0.0451(18) Uani 1 1 d . . . . .
H23A H 0.4780 0.5111 0.4569 0.068 Uiso 1 1 calc R U . . .
H23B H 0.4504 0.3304 0.4159 0.068 Uiso 1 1 calc R U . . .
H23C H 0.4403 0.5027 0.3580 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5815(3) 0.5771(9) 0.3640(4) 0.0363(15) Uani 1 1 d . . . . .
H21A H 0.5926 0.6271 0.4236 0.044 Uiso 1 1 calc R U . . .
H21B H 0.5538 0.6625 0.3268 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6856(3) 0.7002(10) 0.3010(5) 0.0420(16) Uani 1 1 d . . . . .
H22A H 0.7256 0.6688 0.2710 0.063 Uiso 1 1 calc R U . . .
H22B H 0.7013 0.7645 0.3549 0.063 Uiso 1 1 calc R U . . .
H22C H 0.6540 0.7723 0.2618 0.063 Uiso 1 1 calc R U . . .
O10 O 0.63066(19) 0.2373(5) 0.7437(2) 0.0284(9) Uani 1 1 d . . . . .
C29 C 0.5884(3) 0.3886(8) 0.7480(4) 0.0295(13) Uani 1 1 d . . . . .
C28 C 0.6392(3) 0.4634(9) 0.9011(4) 0.0306(13) Uani 1 1 d . . . . .
C25 C 0.6482(3) 0.1472(9) 0.8260(4) 0.0318(13) Uani 1 1 d . . . . .
C26 C 0.4711(3) 0.2434(11) 0.9049(4) 0.0410(17) Uani 1 1 d . . . . .
H26A H 0.4428 0.1653 0.8651 0.062 Uiso 1 1 calc R U . . .
H26B H 0.4469 0.3537 0.9083 0.062 Uiso 1 1 calc R U . . .
H26C H 0.4789 0.1917 0.9638 0.062 Uiso 1 1 calc R U . . .
C30 C 0.6636(3) 0.6071(11) 0.9651(4) 0.0412(16) Uani 1 1 d . . . . .
H30A H 0.7095 0.6464 0.9534 0.062 Uiso 1 1 calc R U . . .
H30B H 0.6662 0.5638 1.0256 0.062 Uiso 1 1 calc R U . . .
H30C H 0.6310 0.7036 0.9574 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5689(3) 0.4467(10) 0.6533(4) 0.0387(15) Uani 1 1 d . . . . .
H24A H 0.5464 0.3514 0.6189 0.058 Uiso 1 1 calc R U . . .
H24B H 0.6107 0.4812 0.6278 0.058 Uiso 1 1 calc R U . . .
H24C H 0.5372 0.5449 0.6521 0.058 Uiso 1 1 calc R U . . .
O5 O 0.52586(19) 0.3439(6) 0.7831(3) 0.0323(10) Uani 1 1 d . . . . .
C70 C 0.6248(3) 0.5266(8) 0.8057(4) 0.0286(12) Uani 1 1 d . . . . .
H70A H 0.5957 0.6315 0.8036 0.034 Uiso 1 1 calc R U . . .
H70B H 0.6689 0.5570 0.7834 0.034 Uiso 1 1 calc R U . . .
C71 C 0.5808(3) 0.1100(9) 0.8654(4) 0.0345(14) Uani 1 1 d . . . . .
H71A H 0.5531 0.0245 0.8283 0.041 Uiso 1 1 calc R U . . .
H71B H 0.5917 0.0606 0.9252 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5402(3) 0.2735(10) 0.8702(4) 0.0342(14) Uani 1 1 d . . . . .
C32 C 0.6856(3) -0.0164(9) 0.8041(5) 0.0398(15) Uani 1 1 d . . . . .
H32A H 0.6991 -0.0817 0.8584 0.060 Uiso 1 1 calc R U . . .
H32B H 0.7270 0.0141 0.7767 0.060 Uiso 1 1 calc R U . . .
H32C H 0.6549 -0.0870 0.7632 0.060 Uiso 1 1 calc R U . . .
O11 O 0.5756(2) 0.3977(7) 0.9287(3) 0.0342(10) Uani 1 1 d . . . . .
C34 C 0.9101(3) 0.1198(10) 0.3459(4) 0.0432(14) Uani 1 1 d . . . . .
H34A H 0.9574 0.0903 0.3726 0.052 Uiso 1 1 calc R U . . .
H34B H 0.8955 0.0367 0.2981 0.052 Uiso 1 1 calc R U . . .
C35 C 0.8589(3) 0.1190(11) 0.4165(5) 0.0483(17) Uani 1 1 d . . . . .
H35A H 0.8185 0.0448 0.3976 0.058 Uiso 1 1 calc R U . . .
H35B H 0.8819 0.0761 0.4737 0.058 Uiso 1 1 calc R U . . .
C36 C 0.9141(3) 0.1631(10) 0.8502(5) 0.0487(17) Uani 1 1 d . . . . .
H36A H 0.9636 0.1417 0.8699 0.058 Uiso 1 1 calc R U . . .
H36B H 0.8968 0.0715 0.8081 0.058 Uiso 1 1 calc R U . . .
B2 B 0.8068(6) 0.784(2) 0.6188(7) 0.073(3) Uani 1 1 d . . . . .
C50 C 0.8716(3) 0.1677(10) 0.9303(5) 0.0485(18) Uani 1 1 d . . . . .
H50A H 0.8358 0.0764 0.9251 0.058 Uiso 1 1 calc R U . . .
H50B H 0.9020 0.1517 0.9863 0.058 Uiso 1 1 calc R U . . .
C51 C 0.8969(3) 0.4133(9) 0.3932(4) 0.0362(13) Uani 1 1 d . . . . .
C53 C 0.8803(3) 0.6035(10) 0.3746(5) 0.0486(16) Uani 1 1 d . . . . .
H53A H 0.8644 0.6566 0.4268 0.073 Uiso 1 1 calc R U . . .
H53B H 0.8439 0.6129 0.3247 0.073 Uiso 1 1 calc R U . . .
H53C H 0.9219 0.6631 0.3603 0.073 Uiso 1 1 calc R U . . .
C52 C 0.9596(3) 0.4029(12) 0.4645(4) 0.0543(19) Uani 1 1 d . . . . .
H52A H 0.9712 0.2817 0.4769 0.081 Uiso 1 1 calc R U . . .
H52B H 0.9482 0.4590 0.5185 0.081 Uiso 1 1 calc R U . . .
H52C H 0.9991 0.4615 0.4436 0.081 Uiso 1 1 calc R U . . .
F3 F 0.7850(3) 0.8108(11) 0.5326(4) 0.100(2) Uani 1 1 d . . . . .
F1 F 0.7624(3) 0.6757(9) 0.6582(4) 0.0826(17) Uani 1 1 d . . . . .
F2 F 0.8737(3) 0.7144(13) 0.6199(5) 0.112(3) Uani 1 1 d . . . . .
F4 F 0.8134(7) 0.9258(14) 0.6671(9) 0.183(6) Uani 1 1 d . . . . .
F7 F 0.7944(5) 0.8657(11) 0.0424(4) 0.126(3) Uani 1 1 d . . . . .
C60 C 0.8625(4) 0.6392(10) 0.8589(5) 0.0497(16) Uani 1 1 d . . . . .
H60A H 0.8502 0.6995 0.9112 0.075 Uiso 1 1 calc R U . . .
H60B H 0.8215 0.6283 0.8155 0.075 Uiso 1 1 calc R U . . .
H60C H 0.8981 0.7049 0.8331 0.075 Uiso 1 1 calc R U . . .
C61 C 0.9556(3) 0.4808(14) 0.9521(5) 0.060(2) Uani 1 1 d . . . . .
H61A H 0.9738 0.3664 0.9694 0.090 Uiso 1 1 calc R U . . .
H61B H 0.9438 0.5424 1.0044 0.090 Uiso 1 1 calc R U . . .
H61C H 0.9906 0.5462 0.9251 0.090 Uiso 1 1 calc R U . . .
F6 F 0.7894(4) 0.6413(10) 0.1316(4) 0.101(2) Uani 1 1 d . . . . .
F5 F 0.8054(7) 0.8903(14) 0.1922(5) 0.182(6) Uani 1 1 d . . . . .
B1 B 0.8246(9) 0.787(2) 0.1212(8) 0.111(7) Uani 1 1 d D U . . .
F8A F 0.8928(5) 0.743(4) 0.1236(13) 0.209(11) Uani 0.7529 1 d D U P A 1
F8B F 0.8787(12) 0.897(4) 0.123(3) 0.139(17) Uani 0.2471 1 d D U P A 2


_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 1.760(5) . ?
P1 C14 1.873(6) . ?
P1 C19 1.887(7) . ?
P2 N3 1.764(5) . ?
P2 C25 1.864(6) . ?
P2 C28 1.868(7) . ?
N3 C6 1.327(8) . ?
N3 C10 1.503(7) . ?
N1 C3 1.326(8) . ?
N1 C5 1.485(7) . ?
N2 C3 1.296(8) . ?
N2 C1 1.477(8) . ?
N2 C4 1.519(7) . ?
C12 C60 1.517(10) . ?
C12 C10 1.535(8) . ?
C12 C9 1.549(10) . ?
C12 C61 1.549(8) . ?
C3 H3 0.9500 . ?
C5 C35 1.528(11) . ?
C5 C51 1.553(9) . ?
C5 H5 1.0000 . ?
C4 C34 1.510(10) . ?
C4 C2 1.530(9) . ?
C4 C51 1.546(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C10 C50 1.507(11) . ?
C10 H10 1.0000 . ?
C6 N4 1.296(8) . ?
C6 H6 0.9500 . ?
C9 N4 1.495(7) . ?
C9 C8 1.527(8) . ?
C9 C36 1.531(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 N4 1.471(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 O3 1.428(7) . ?
C15 O2 1.428(8) . ?
C15 C17 1.505(9) . ?
C15 C20 1.531(9) . ?
C16 O3 1.424(8) . ?
C16 O1 1.435(7) . ?
C16 C23 1.498(8) . ?
C16 C21 1.534(10) . ?
C14 O2 1.458(8) . ?
C14 C22 1.507(9) . ?
C14 C21 1.534(8) . ?
C19 O1 1.453(7) . ?
C19 C18 1.506(9) . ?
C19 C20 1.512(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O10 C29 1.439(7) . ?
O10 C25 1.442(7) . ?
C29 O5 1.432(7) . ?
C29 C70 1.509(8) . ?
C29 C24 1.519(8) . ?
C28 O11 1.449(7) . ?
C28 C30 1.521(9) . ?
C28 C70 1.530(8) . ?
C25 C32 1.520(10) . ?
C25 C71 1.535(8) . ?
C26 C31 1.523(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O5 C31 1.435(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C31 1.502(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C31 O11 1.434(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C35 1.552(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C50 1.558(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
B2 F4 1.320(17) . ?
B2 F3 1.351(12) . ?
B2 F1 1.394(13) . ?
B2 F2 1.411(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C53 1.529(11) . ?
C51 C52 1.540(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
F7 B1 1.415(15) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
F6 B1 1.338(15) . ?
F5 B1 1.43(2) . ?
B1 F8B 1.36(2) . ?
B1 F8A 1.37(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
N1 P1 C14 103.9(3) . . ?
N1 P1 C19 104.9(3) . . ?
C14 P1 C19 93.7(3) . . ?
N3 P2 C25 103.3(3) . . ?
N3 P2 C28 105.4(3) . . ?
C25 P2 C28 93.6(3) . . ?
C6 N3 C10 116.8(5) . . ?
C6 N3 P2 125.4(4) . . ?
C10 N3 P2 114.9(4) . . ?
C3 N1 C5 114.5(5) . . ?
C3 N1 P1 128.4(4) . . ?
C5 N1 P1 116.7(4) . . ?
C3 N2 C1 120.5(5) . . ?
C3 N2 C4 121.4(5) . . ?
C1 N2 C4 117.6(5) . . ?
C60 C12 C10 114.8(5) . . ?
C60 C12 C9 115.6(5) . . ?
C10 C12 C9 98.0(5) . . ?
C60 C12 C61 108.8(6) . . ?
C10 C12 C61 108.1(5) . . ?
C9 C12 C61 111.1(6) . . ?
N2 C3 N1 124.0(5) . . ?
N2 C3 H3 118.0 . . ?
N1 C3 H3 118.0 . . ?
N1 C5 C35 110.9(6) . . ?
N1 C5 C51 108.3(5) . . ?
C35 C5 C51 104.6(5) . . ?
N1 C5 H5 110.9 . . ?
C35 C5 H5 110.9 . . ?
C51 C5 H5 110.9 . . ?
C34 C4 N2 106.6(5) . . ?
C34 C4 C2 116.2(6) . . ?
N2 C4 C2 109.2(5) . . ?
C34 C4 C51 104.1(5) . . ?
N2 C4 C51 106.3(5) . . ?
C2 C4 C51 113.8(6) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C10 C50 109.0(6) . . ?
N3 C10 C12 108.2(5) . . ?
C50 C10 C12 105.2(5) . . ?
N3 C10 H10 111.4 . . ?
C50 C10 H10 111.4 . . ?
C12 C10 H10 111.4 . . ?
N4 C6 N3 122.9(5) . . ?
N4 C6 H6 118.5 . . ?
N3 C6 H6 118.5 . . ?
N4 C9 C8 109.8(5) . . ?
N4 C9 C36 107.5(6) . . ?
C8 C9 C36 114.0(6) . . ?
N4 C9 C12 105.2(5) . . ?
C8 C9 C12 115.5(6) . . ?
C36 C9 C12 104.1(5) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 N4 C7 118.3(5) . . ?
C6 N4 C9 121.1(5) . . ?
C7 N4 C9 120.1(5) . . ?
O3 C15 O2 110.7(5) . . ?
O3 C15 C17 107.5(5) . . ?
O2 C15 C17 105.9(5) . . ?
O3 C15 C20 107.6(5) . . ?
O2 C15 C20 111.5(4) . . ?
C17 C15 C20 113.5(6) . . ?
O3 C16 O1 110.5(5) . . ?
O3 C16 C23 107.6(5) . . ?
O1 C16 C23 106.8(5) . . ?
O3 C16 C21 107.8(5) . . ?
O1 C16 C21 111.1(5) . . ?
C23 C16 C21 113.0(6) . . ?
O2 C14 C22 106.5(5) . . ?
O2 C14 C21 108.2(5) . . ?
C22 C14 C21 112.8(6) . . ?
O2 C14 P1 113.7(4) . . ?
C22 C14 P1 112.5(4) . . ?
C21 C14 P1 103.1(4) . . ?
O1 C19 C18 105.7(5) . . ?
O1 C19 C20 109.5(5) . . ?
C18 C19 C20 113.7(6) . . ?
O1 C19 P1 103.2(4) . . ?
C18 C19 P1 110.4(4) . . ?
C20 C19 P1 113.6(4) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 O1 C19 115.6(4) . . ?
C15 O2 C14 116.0(5) . . ?
C16 O3 C15 112.4(4) . . ?
C19 C20 C15 110.2(5) . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C15 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C21 C14 110.4(5) . . ?
C16 C21 H21A 109.6 . . ?
C14 C21 H21A 109.6 . . ?
C16 C21 H21B 109.6 . . ?
C14 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 O10 C25 115.6(4) . . ?
O5 C29 O10 109.7(5) . . ?
O5 C29 C70 108.3(5) . . ?
O10 C29 C70 111.9(4) . . ?
O5 C29 C24 107.5(4) . . ?
O10 C29 C24 106.1(5) . . ?
C70 C29 C24 113.2(6) . . ?
O11 C28 C30 106.4(5) . . ?
O11 C28 C70 108.8(4) . . ?
C30 C28 C70 112.7(6) . . ?
O11 C28 P2 104.0(4) . . ?
C30 C28 P2 111.0(4) . . ?
C70 C28 P2 113.3(4) . . ?
O10 C25 C32 106.4(5) . . ?
O10 C25 C71 107.9(5) . . ?
C32 C25 C71 112.6(6) . . ?
O10 C25 P2 115.1(4) . . ?
C32 C25 P2 111.8(4) . . ?
C71 C25 P2 103.0(4) . . ?
C31 C26 H26A 109.5 . . ?
C31 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C31 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C24 H24A 109.5 . . ?
C29 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C29 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 O5 C31 111.1(4) . . ?
C29 C70 C28 110.5(5) . . ?
C29 C70 H70A 109.5 . . ?
C28 C70 H70A 109.5 . . ?
C29 C70 H70B 109.5 . . ?
C28 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C31 C71 C25 110.0(5) . . ?
C31 C71 H71A 109.7 . . ?
C25 C71 H71A 109.7 . . ?
C31 C71 H71B 109.7 . . ?
C25 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
O11 C31 O5 110.4(6) . . ?
O11 C31 C71 112.3(5) . . ?
O5 C31 C71 108.7(5) . . ?
O11 C31 C26 105.4(5) . . ?
O5 C31 C26 107.4(5) . . ?
C71 C31 C26 112.4(6) . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C25 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 O11 C28 114.8(4) . . ?
C4 C34 C35 104.1(5) . . ?
C4 C34 H34A 110.9 . . ?
C35 C34 H34A 110.9 . . ?
C4 C34 H34B 110.9 . . ?
C35 C34 H34B 110.9 . . ?
H34A C34 H34B 109.0 . . ?
C5 C35 C34 105.1(6) . . ?
C5 C35 H35A 110.7 . . ?
C34 C35 H35A 110.7 . . ?
C5 C35 H35B 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C9 C36 C50 104.9(6) . . ?
C9 C36 H36A 110.8 . . ?
C50 C36 H36A 110.8 . . ?
C9 C36 H36B 110.8 . . ?
C50 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
F4 B2 F3 114.6(13) . . ?
F4 B2 F1 106.6(9) . . ?
F3 B2 F1 112.0(10) . . ?
F4 B2 F2 106.5(11) . . ?
F3 B2 F2 104.6(9) . . ?
F1 B2 F2 112.6(10) . . ?
C10 C50 C36 104.5(5) . . ?
C10 C50 H50A 110.9 . . ?
C36 C50 H50A 110.9 . . ?
C10 C50 H50B 110.9 . . ?
C36 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
C53 C51 C52 108.3(6) . . ?
C53 C51 C4 115.4(5) . . ?
C52 C51 C4 112.1(5) . . ?
C53 C51 C5 114.7(5) . . ?
C52 C51 C5 108.7(5) . . ?
C4 C51 C5 97.2(5) . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C12 C60 H60A 109.5 . . ?
C12 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C12 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C12 C61 H61A 109.5 . . ?
C12 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C12 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
F6 B1 F8B 160(2) . . ?
F6 B1 F8A 107.5(18) . . ?
F6 B1 F7 107.4(8) . . ?
F8B B1 F7 89.3(18) . . ?
F8A B1 F7 115.7(15) . . ?
F6 B1 F5 101.4(12) . . ?
F8B B1 F5 85(2) . . ?
F8A B1 F5 117.1(13) . . ?
F7 B1 F5 106.4(16) . . ?

_refine_diff_density_max         1.166
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_rm1706_sq
_database_code_depnum_ccdc_archive 'CCDC 1550612'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_rm1706_sq           
;
PROBLEM: Non-Solvent Resd 1   O   Ueq(max)/Ueq(min) Range        3.2 Ratio 
RESPONSE: Slight elongation of thermal ellipsoids is observed for both oxygens 
of the carbonyl moiety ligated to Rh which is not uncommon in such species due 
to thermal motion. 
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H32 Cl2 N2 O4 P Rh'
_chemical_formula_sum            'C20 H32 Cl2 N2 O4 P Rh'
_chemical_formula_weight         569.25

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   20.8539(5)
_cell_length_b                   12.8581(3)
_cell_length_c                   22.0217(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.783(3)
_cell_angle_gamma                90
_cell_volume                     5734.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17306
_cell_measurement_theta_min      3.2800
_cell_measurement_theta_max      29.3590

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    0.861
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Agilent Supernova Dual Atlas w/ CCD detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27505
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.078
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12693
_reflns_number_gt                12056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_max     0.987
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    XSHELL
_computing_publication_material  XCIF

_refine_special_details          
;
 Refined as a 2-component inversion twin.

Structure was solved using direct methods to reveal all non-H
atoms. Subsequent atoms were revealed using difference map.
H-atoms were added at calculated positions using a riding model.
Structure was refined anisotropically. 

SQUEEZE protocol applied to mask solvent as severely disordered CH2Cl2
solvent molecules were present in the structure. Results from this
procedure revealed a SAV of 80 e- per asymmetric unit, with
volume of 332 A3, both within acceptable ranges for the inclusion
of two CH2CL2 molecules per asymmetric unit.

Prior to SQUEEZE protocol, all excess electron density revealed per
difference map showed little unmodelled density about the main residue
with majority of the e- density being located in the SAV. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+1.8400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.009(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12693
_refine_ls_number_parameters     542
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_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
Rh1 Rh 1.00241(2) -0.03893(2) 0.39858(2) 0.02150(6) Uani 1 1 d . . . . .
Rh2 Rh -0.01390(2) 1.00481(2) 0.10475(2) 0.02230(7) Uani 1 1 d . . . . .
Cl3 Cl -0.01837(4) 0.82010(8) 0.09885(4) 0.0270(2) Uani 1 1 d . . . . .
Cl4 Cl 1.01277(4) 0.14575(8) 0.40153(4) 0.0254(2) Uani 1 1 d . . . . .
P2 P 0.89473(4) -0.02558(7) 0.35782(4) 0.01919(18) Uani 1 1 d . . . . .
P1 P 0.09305(4) 0.99563(7) 0.14668(4) 0.01921(17) Uani 1 1 d . . . . .
Cl7 Cl 1.11951(4) -0.05749(8) 0.43322(4) 0.0305(2) Uani 1 1 d . . . . .
Cl8 Cl -0.13127(4) 1.01652(8) 0.07166(4) 0.0308(2) Uani 1 1 d . . . . .
C20 C 1.00171(18) -0.1785(4) 0.39955(19) 0.0385(11) Uani 1 1 d . . . . .
N1 N 0.13571(12) 0.9039(2) 0.11215(12) 0.0204(6) Uani 1 1 d . . . . .
N2 N 0.13425(13) 0.8122(2) 0.02202(13) 0.0264(6) Uani 1 1 d . . . . .
H2 H 0.1136 0.8005 -0.0171 0.032 Uiso 1 1 calc R U . . .
C8 C 0.25932(17) 0.9235(3) 0.07015(18) 0.0360(9) Uani 1 1 d . . . . .
H8A H 0.2196 0.9605 0.0478 0.054 Uiso 1 1 calc R U . . .
H8B H 0.2867 0.9065 0.0410 0.054 Uiso 1 1 calc R U . . .
H8C H 0.2844 0.9676 0.1038 0.054 Uiso 1 1 calc R U . . .
C2 C 0.19495(18) 0.7511(3) 0.04864(17) 0.0320(8) Uani 1 1 d . . . . .
C1 C 0.10970(16) 0.8816(3) 0.05271(16) 0.0226(7) Uani 1 1 d . . . . .
H1 H 0.0713 0.9182 0.0316 0.027 Uiso 1 1 calc R U . . .
C3 C 0.23929(16) 0.8231(3) 0.09805(16) 0.0306(8) Uani 1 1 d . . . . .
C4 C 0.19242(16) 0.8355(3) 0.14244(15) 0.0259(7) Uani 1 1 d . . . . .
H4 H 0.2163 0.8634 0.1841 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1669(2) 0.7230(3) 0.14813(17) 0.0358(9) Uani 1 1 d . . . . .
H5A H 0.1933 0.6885 0.1861 0.043 Uiso 1 1 calc R U . . .
H5B H 0.1200 0.7239 0.1503 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1749(2) 0.6655(3) 0.08822(17) 0.0399(9) Uani 1 1 d . . . . .
H6A H 0.2095 0.6113 0.0986 0.048 Uiso 1 1 calc R U . . .
H6B H 0.1329 0.6327 0.0661 0.048 Uiso 1 1 calc R U . . .
C7 C 0.30259(19) 0.7677(3) 0.13331(19) 0.0469(11) Uani 1 1 d . . . . .
H7A H 0.2909 0.7033 0.1519 0.070 Uiso 1 1 calc R U . . .
H7B H 0.3272 0.8133 0.1664 0.070 Uiso 1 1 calc R U . . .
H7C H 0.3300 0.7512 0.1041 0.070 Uiso 1 1 calc R U . . .
C11 C 0.11369(13) 0.9668(3) 0.23271(14) 0.0205(6) Uani 1 1 d . . . . .
C38 C 0.08781(16) 0.8640(3) 0.25020(16) 0.0223(7) Uani 1 1 d . . . . .
H38A H 0.1085 0.8070 0.2323 0.033 Uiso 1 1 calc R U . . .
H38B H 0.0398 0.8612 0.2338 0.033 Uiso 1 1 calc R U . . .
H38C H 0.0983 0.8572 0.2958 0.033 Uiso 1 1 calc R U . . .
C10 C 0.08240(16) 1.0582(3) 0.25965(16) 0.0232(7) Uani 1 1 d . . . . .
H10A H 0.0355 1.0649 0.2370 0.028 Uiso 1 1 calc R U . . .
H10B H 0.0839 1.0445 0.3042 0.028 Uiso 1 1 calc R U . . .
O9 O 0.80298(10) 0.01068(19) 0.24621(10) 0.0234(5) Uani 1 1 d . . . . .
C12 C 0.87305(14) 0.0088(3) 0.27284(14) 0.0217(6) Uani 1 1 d . . . . .
C14 C 0.90403(16) -0.0786(3) 0.24294(16) 0.0232(7) Uani 1 1 d . . . . .
H14A H 0.9022 -0.0609 0.1988 0.028 Uiso 1 1 calc R U . . .
H14B H 0.9510 -0.0866 0.2652 0.028 Uiso 1 1 calc R U . . .
N3 N 0.85490(12) 0.0636(2) 0.39631(12) 0.0199(5) Uani 1 1 d . . . . .
O4 O 0.87297(11) -0.21325(18) 0.30966(11) 0.0250(5) Uani 1 1 d . . . . .
O3 O 0.80058(11) -0.16478(19) 0.21483(11) 0.0274(5) Uani 1 1 d . . . . .
C25 C 0.77011(15) -0.0872(3) 0.24447(15) 0.0254(7) Uani 1 1 d . . . . .
C23 C 0.86773(16) -0.1805(3) 0.24571(16) 0.0257(7) Uani 1 1 d . . . . .
C27 C 0.77167(15) -0.1247(3) 0.31004(15) 0.0239(7) Uani 1 1 d . . . . .
H27A H 0.7456 -0.1895 0.3078 0.029 Uiso 1 1 calc R U . . .
H27B H 0.7512 -0.0716 0.3320 0.029 Uiso 1 1 calc R U . . .
C26 C 0.70166(16) -0.0701(3) 0.20416(16) 0.0313(8) Uani 1 1 d . . . . .
H26A H 0.6764 -0.1349 0.2013 0.047 Uiso 1 1 calc R U . . .
H26B H 0.7046 -0.0485 0.1622 0.047 Uiso 1 1 calc R U . . .
H26C H 0.6795 -0.0157 0.2227 0.047 Uiso 1 1 calc R U . . .
C21 C 0.84207(16) -0.1449(3) 0.34668(16) 0.0227(7) Uani 1 1 d . . . . .
O6 O 0.18610(11) 1.14570(18) 0.28559(11) 0.0263(5) Uani 1 1 d . . . . .
O8 O 0.18367(9) 0.96761(19) 0.25933(9) 0.0216(4) Uani 1 1 d . . . . .
O5 O 0.11343(11) 1.18729(18) 0.18958(11) 0.0258(5) Uani 1 1 d . . . . .
C34 C 0.21503(16) 1.0975(3) 0.19139(16) 0.0254(7) Uani 1 1 d . . . . .
H34A H 0.2351 1.0421 0.1708 0.030 Uiso 1 1 calc R U . . .
H34B H 0.2413 1.1617 0.1917 0.030 Uiso 1 1 calc R U . . .
C31 C 0.11839(17) 1.1593(3) 0.25414(17) 0.0255(7) Uani 1 1 d . . . . .
C28 C 0.14113(18) 1.1673(3) 0.09194(17) 0.0314(8) Uani 1 1 d . . . . .
H28A H 0.0949 1.1782 0.0701 0.047 Uiso 1 1 calc R U . . .
H28B H 0.1625 1.1221 0.0668 0.047 Uiso 1 1 calc R U . . .
H28C H 0.1640 1.2345 0.0984 0.047 Uiso 1 1 calc R U . . .
C29 C 0.14431(16) 1.1166(3) 0.15467(16) 0.0229(7) Uani 1 1 d . . . . .
C35 C 0.21665(16) 1.0655(3) 0.25798(16) 0.0248(7) Uani 1 1 d . . . . .
C36 C 0.28521(16) 1.0513(3) 0.29850(17) 0.0315(8) Uani 1 1 d . . . . .
H36A H 0.3080 0.9968 0.2807 0.047 Uiso 1 1 calc R U . . .
H36B H 0.2825 1.0310 0.3407 0.047 Uiso 1 1 calc R U . . .
H36C H 0.3097 1.1167 0.3005 0.047 Uiso 1 1 calc R U . . .
C32 C 0.09195(18) 1.2503(3) 0.28304(18) 0.0334(8) Uani 1 1 d . . . . .
H32A H 0.0455 1.2615 0.2618 0.050 Uiso 1 1 calc R U . . .
H32B H 0.1176 1.3126 0.2788 0.050 Uiso 1 1 calc R U . . .
H32C H 0.0954 1.2363 0.3275 0.050 Uiso 1 1 calc R U . . .
C39 C -0.01612(18) 1.1469(4) 0.10473(19) 0.0383(11) Uani 1 1 d . . . . .
O1 O -0.02258(16) 1.2336(3) 0.10292(19) 0.0678(12) Uani 1 1 d . . . . .
O2 O 1.00604(15) -0.2682(3) 0.40237(18) 0.0653(12) Uani 1 1 d . . . . .
N4 N 0.86536(13) 0.1631(2) 0.48496(13) 0.0249(6) Uani 1 1 d . . . . .
H4A H 0.8899 0.1803 0.5219 0.030 Uiso 1 1 calc R U . . .
C44 C 0.78758(15) 0.1113(3) 0.37478(15) 0.0242(7) Uani 1 1 d . . . . .
H44 H 0.7693 0.1006 0.3289 0.029 Uiso 1 1 calc R U . . .
C42 C 0.79091(16) 0.2272(3) 0.39182(15) 0.0274(7) Uani 1 1 d . . . . .
C41 C 0.80049(16) 0.2169(3) 0.46297(17) 0.0270(8) Uani 1 1 d . . . . .
C40 C 0.88753(16) 0.0940(3) 0.45382(15) 0.0215(7) Uani 1 1 d . . . . .
H40 H 0.9289 0.0626 0.4720 0.026 Uiso 1 1 calc R U . . .
C46 C 0.74699(18) 0.1377(3) 0.47007(17) 0.0355(8) Uani 1 1 d . . . . .
H46A H 0.7607 0.0990 0.5099 0.043 Uiso 1 1 calc R U . . .
H46B H 0.7044 0.1730 0.4687 0.043 Uiso 1 1 calc R U . . .
C45 C 0.74136(16) 0.0647(3) 0.41361(17) 0.0321(8) Uani 1 1 d . . . . .
H45A H 0.6953 0.0619 0.3884 0.039 Uiso 1 1 calc R U . . .
H45B H 0.7556 -0.0066 0.4277 0.039 Uiso 1 1 calc R U . . .
C43 C 0.84513(17) 0.2887(3) 0.37275(17) 0.0340(8) Uani 1 1 d . . . . .
H43A H 0.8357 0.2930 0.3270 0.051 Uiso 1 1 calc R U . . .
H43B H 0.8876 0.2539 0.3886 0.051 Uiso 1 1 calc R U . . .
H43C H 0.8470 0.3590 0.3903 0.051 Uiso 1 1 calc R U . . .
C47 C 0.89826(16) 0.1145(3) 0.25849(16) 0.0234(7) Uani 1 1 d . . . . .
H47A H 0.8769 0.1690 0.2778 0.035 Uiso 1 1 calc R U . . .
H47B H 0.8880 0.1250 0.2131 0.035 Uiso 1 1 calc R U . . .
H47C H 0.9462 0.1179 0.2753 0.035 Uiso 1 1 calc R U . . .
C48 C 0.84473(18) -0.2009(3) 0.40784(16) 0.0284(8) Uani 1 1 d . . . . .
H48A H 0.8909 -0.2119 0.4300 0.043 Uiso 1 1 calc R U . . .
H48B H 0.8224 -0.2683 0.3992 0.043 Uiso 1 1 calc R U . . .
H48C H 0.8226 -0.1588 0.4338 0.043 Uiso 1 1 calc R U . . .
C49 C 0.80152(19) 0.3164(3) 0.50090(17) 0.0402(9) Uani 1 1 d . . . . .
H49A H 0.8080 0.2989 0.5453 0.060 Uiso 1 1 calc R U . . .
H49B H 0.7595 0.3532 0.4865 0.060 Uiso 1 1 calc R U . . .
H49C H 0.8377 0.3611 0.4953 0.060 Uiso 1 1 calc R U . . .
C50 C 0.89375(18) -0.2690(3) 0.21412(18) 0.0346(8) Uani 1 1 d . . . . .
H50A H 0.9402 -0.2811 0.2347 0.052 Uiso 1 1 calc R U . . .
H50B H 0.8899 -0.2517 0.1700 0.052 Uiso 1 1 calc R U . . .
H50C H 0.8681 -0.3319 0.2170 0.052 Uiso 1 1 calc R U . . .
C51 C 0.72412(18) 0.2770(3) 0.36102(18) 0.0396(9) Uani 1 1 d . . . . .
H51A H 0.6886 0.2383 0.3730 0.059 Uiso 1 1 calc R U . . .
H51B H 0.7175 0.2752 0.3155 0.059 Uiso 1 1 calc R U . . .
H51C H 0.7236 0.3493 0.3749 0.059 Uiso 1 1 calc R U . . .
C52 C 0.22230(19) 0.7131(3) -0.00494(17) 0.0414(10) Uani 1 1 d . . . . .
H52A H 0.2332 0.7729 -0.0282 0.062 Uiso 1 1 calc R U . . .
H52B H 0.1892 0.6698 -0.0328 0.062 Uiso 1 1 calc R U . . .
H52C H 0.2622 0.6720 0.0114 0.062 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
Rh1 C20 1.795(5) . ?
Rh1 P2 2.2176(7) . ?
Rh1 Cl4 2.3839(11) . ?
Rh1 Cl7 2.3904(8) . ?
Rh2 C39 1.827(5) . ?
Rh2 P1 2.2044(8) . ?
Rh2 Cl3 2.3791(11) . ?
Rh2 Cl8 2.3864(8) . ?
P2 N3 1.749(3) . ?
P2 C21 1.868(3) . ?
P2 C12 1.871(3) . ?
P1 N1 1.756(3) . ?
P1 C29 1.872(3) . ?
P1 C11 1.877(3) . ?
C20 O2 1.158(6) . ?
N1 C1 1.323(4) . ?
N1 C4 1.497(4) . ?
N2 C1 1.296(4) . ?
N2 C2 1.487(4) . ?
N2 H2 0.8800 . ?
C8 C3 1.529(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 C52 1.509(5) . ?
C2 C6 1.522(5) . ?
C2 C3 1.555(5) . ?
C1 H1 0.9500 . ?
C3 C7 1.538(4) . ?
C3 C4 1.546(5) . ?
C4 C5 1.556(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.556(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 O8 1.437(3) . ?
C11 C38 1.512(5) . ?
C11 C10 1.531(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C10 C31 1.520(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O9 C25 1.430(4) . ?
O9 C12 1.439(3) . ?
C12 C47 1.517(5) . ?
C12 C14 1.522(5) . ?
C14 C23 1.522(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N3 C40 1.345(4) . ?
N3 C44 1.502(4) . ?
O4 C23 1.449(4) . ?
O4 C21 1.450(4) . ?
O3 C23 1.418(4) . ?
O3 C25 1.422(4) . ?
C25 C26 1.507(4) . ?
C25 C27 1.515(5) . ?
C23 C50 1.501(5) . ?
C27 C21 1.520(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 C48 1.517(5) . ?
O6 C35 1.422(4) . ?
O6 C31 1.427(4) . ?
O8 C35 1.438(4) . ?
O5 C29 1.438(4) . ?
O5 C31 1.446(4) . ?
C34 C35 1.516(5) . ?
C34 C29 1.523(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C31 C32 1.499(5) . ?
C28 C29 1.515(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C35 C36 1.505(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C39 O1 1.123(6) . ?
N4 C40 1.275(4) . ?
N4 C41 1.494(4) . ?
N4 H4A 0.8800 . ?
C44 C42 1.534(5) . ?
C44 C45 1.553(5) . ?
C44 H44 1.0000 . ?
C42 C43 1.519(5) . ?
C42 C51 1.536(4) . ?
C42 C41 1.537(5) . ?
C41 C49 1.526(5) . ?
C41 C46 1.546(5) . ?
C40 H40 0.9500 . ?
C46 C45 1.540(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C20 Rh1 P2 94.12(12) . . ?
C20 Rh1 Cl4 175.28(12) . . ?
P2 Rh1 Cl4 90.59(3) . . ?
C20 Rh1 Cl7 84.67(12) . . ?
P2 Rh1 Cl7 174.78(3) . . ?
Cl4 Rh1 Cl7 90.67(3) . . ?
C39 Rh2 P1 94.40(12) . . ?
C39 Rh2 Cl3 175.76(11) . . ?
P1 Rh2 Cl3 89.54(3) . . ?
C39 Rh2 Cl8 84.99(12) . . ?
P1 Rh2 Cl8 173.24(3) . . ?
Cl3 Rh2 Cl8 91.28(3) . . ?
N3 P2 C21 105.65(14) . . ?
N3 P2 C12 107.47(14) . . ?
C21 P2 C12 93.93(15) . . ?
N3 P2 Rh1 113.99(9) . . ?
C21 P2 Rh1 119.77(11) . . ?
C12 P2 Rh1 113.79(10) . . ?
N1 P1 C29 105.18(14) . . ?
N1 P1 C11 106.64(14) . . ?
C29 P1 C11 94.62(15) . . ?
N1 P1 Rh2 114.91(9) . . ?
C29 P1 Rh2 119.55(11) . . ?
C11 P1 Rh2 113.53(9) . . ?
O2 C20 Rh1 175.0(3) . . ?
C1 N1 C4 114.0(3) . . ?
C1 N1 P1 116.3(2) . . ?
C4 N1 P1 129.0(2) . . ?
C1 N2 C2 124.3(3) . . ?
C1 N2 H2 117.9 . . ?
C2 N2 H2 117.9 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C2 C52 107.9(3) . . ?
N2 C2 C6 106.5(3) . . ?
C52 C2 C6 114.9(3) . . ?
N2 C2 C3 105.6(3) . . ?
C52 C2 C3 117.9(3) . . ?
C6 C2 C3 103.2(3) . . ?
N2 C1 N1 123.0(3) . . ?
N2 C1 H1 118.5 . . ?
N1 C1 H1 118.5 . . ?
C8 C3 C7 108.1(3) . . ?
C8 C3 C4 116.2(3) . . ?
C7 C3 C4 108.9(3) . . ?
C8 C3 C2 113.3(3) . . ?
C7 C3 C2 111.9(3) . . ?
C4 C3 C2 98.3(3) . . ?
N1 C4 C3 109.3(3) . . ?
N1 C4 C5 109.5(3) . . ?
C3 C4 C5 103.6(3) . . ?
N1 C4 H4 111.4 . . ?
C3 C4 H4 111.4 . . ?
C5 C4 H4 111.4 . . ?
C6 C5 C4 105.4(3) . . ?
C6 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C2 C6 C5 104.0(3) . . ?
C2 C6 H6A 111.0 . . ?
C5 C6 H6A 111.0 . . ?
C2 C6 H6B 111.0 . . ?
C5 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O8 C11 C38 107.0(3) . . ?
O8 C11 C10 108.7(3) . . ?
C38 C11 C10 111.2(2) . . ?
O8 C11 P1 112.13(19) . . ?
C38 C11 P1 114.8(2) . . ?
C10 C11 P1 102.9(2) . . ?
C11 C38 H38A 109.5 . . ?
C11 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C11 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C10 C11 111.2(3) . . ?
C31 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C31 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C25 O9 C12 115.5(3) . . ?
O9 C12 C47 105.6(3) . . ?
O9 C12 C14 109.3(3) . . ?
C47 C12 C14 111.6(3) . . ?
O9 C12 P2 113.0(2) . . ?
C47 C12 P2 114.0(2) . . ?
C14 C12 P2 103.4(2) . . ?
C23 C14 C12 110.6(3) . . ?
C23 C14 H14A 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C23 C14 H14B 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C40 N3 C44 113.8(3) . . ?
C40 N3 P2 117.0(2) . . ?
C44 N3 P2 129.1(2) . . ?
C23 O4 C21 115.4(2) . . ?
C23 O3 C25 112.2(2) . . ?
O3 C25 O9 111.5(3) . . ?
O3 C25 C26 107.2(3) . . ?
O9 C25 C26 105.5(3) . . ?
O3 C25 C27 107.7(3) . . ?
O9 C25 C27 110.7(3) . . ?
C26 C25 C27 114.2(3) . . ?
O3 C23 O4 110.2(3) . . ?
O3 C23 C50 108.1(3) . . ?
O4 C23 C50 106.2(3) . . ?
O3 C23 C14 107.6(3) . . ?
O4 C23 C14 111.5(3) . . ?
C50 C23 C14 113.3(3) . . ?
C25 C27 C21 111.0(3) . . ?
C25 C27 H27A 109.4 . . ?
C21 C27 H27A 109.4 . . ?
C25 C27 H27B 109.4 . . ?
C21 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C21 C48 106.5(3) . . ?
O4 C21 C27 107.9(3) . . ?
C48 C21 C27 112.3(3) . . ?
O4 C21 P2 104.2(2) . . ?
C48 C21 P2 112.2(2) . . ?
C27 C21 P2 113.1(2) . . ?
C35 O6 C31 111.9(2) . . ?
C11 O8 C35 116.2(2) . . ?
C29 O5 C31 115.6(2) . . ?
C35 C34 C29 110.7(3) . . ?
C35 C34 H34A 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
O6 C31 O5 109.8(3) . . ?
O6 C31 C32 108.1(3) . . ?
O5 C31 C32 106.0(3) . . ?
O6 C31 C10 107.9(3) . . ?
O5 C31 C10 111.7(3) . . ?
C32 C31 C10 113.3(3) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 C28 106.7(3) . . ?
O5 C29 C34 108.6(3) . . ?
C28 C29 C34 112.3(3) . . ?
O5 C29 P1 104.9(2) . . ?
C28 C29 P1 111.8(2) . . ?
C34 C29 P1 112.0(2) . . ?
O6 C35 O8 111.1(3) . . ?
O6 C35 C36 107.1(3) . . ?
O8 C35 C36 105.8(3) . . ?
O6 C35 C34 107.9(3) . . ?
O8 C35 C34 110.9(3) . . ?
C36 C35 C34 113.9(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C39 Rh2 174.7(4) . . ?
C40 N4 C41 124.4(3) . . ?
C40 N4 H4A 117.8 . . ?
C41 N4 H4A 117.8 . . ?
N3 C44 C42 109.6(3) . . ?
N3 C44 C45 108.9(3) . . ?
C42 C44 C45 103.8(3) . . ?
N3 C44 H44 111.4 . . ?
C42 C44 H44 111.4 . . ?
C45 C44 H44 111.4 . . ?
C43 C42 C44 115.6(3) . . ?
C43 C42 C51 108.5(3) . . ?
C44 C42 C51 108.3(3) . . ?
C43 C42 C41 113.7(3) . . ?
C44 C42 C41 98.8(3) . . ?
C51 C42 C41 111.7(3) . . ?
N4 C41 C49 108.5(3) . . ?
N4 C41 C42 105.0(3) . . ?
C49 C41 C42 117.9(3) . . ?
N4 C41 C46 106.4(3) . . ?
C49 C41 C46 114.4(3) . . ?
C42 C41 C46 103.8(3) . . ?
N4 C40 N3 122.8(3) . . ?
N4 C40 H40 118.6 . . ?
N3 C40 H40 118.6 . . ?
C45 C46 C41 103.8(3) . . ?
C45 C46 H46A 111.0 . . ?
C41 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
C41 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
C46 C45 C44 105.7(3) . . ?
C46 C45 H45A 110.6 . . ?
C44 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
C44 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C12 C47 H47A 109.5 . . ?
C12 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C12 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C21 C48 H48A 109.5 . . ?
C21 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C21 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 H49A 109.5 . . ?
C41 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C41 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C23 C50 H50A 109.5 . . ?
C23 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C23 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C42 C51 H51A 109.5 . . ?
C42 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C42 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C2 C52 H52A 109.5 . . ?
C2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-3



####################################################################### 
# 
# 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_rm1705
_database_code_depnum_ccdc_archive 'CCDC 1550613'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT244_rm1705              
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         C8 Check 
RESPONSE: Disorder noted about one of the two acetone solvent molecules
Modelling of the disorder over two sites reduced thermal parameters however
these are still larger compared to C8.
;
_vrf_PLAT362_rm1705              
;
PROBLEM: Short   C(sp3)-C(sp2) Bond  C39    -   C40    ..       1.40 Ang.  
RESPONSE: With relation to disorder about solvent molecule, this is within
reason for a bond of this order, although slightly shortened, restraints 
were not deemed necessary.
;
_vrf_PLAT413_rm1705              
;
PROBLEM: Short Inter XH3 .. XHn     H41B   ..  H94C    ..       2.05 Ang.  
RESPONSE: This short interatomic H-H interactions arose between
one portion of the modelled acetone molecule.
;
_vrf_PLAT971_rm1705              
;
PROBLEM: Check Calcd Residual Density  0.96A From     Pt2       1.67 eA-3  
RESPONSE: Slightly enlarged residual electron density is attributed to 
the incorporation of heavier atoms in the structure.
;
_vrf_PLAT973_rm1705              
;
PROBLEM: Check Calcd Positive Residual Density on     Pt1       1.40 eA-3  
RESPONSE: Slightly enlarged positive residual electron density is attributed 
to the incorporation of heavier atoms in the structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H34 Cl3 N2 O3 P Pt, C3 H6 O'
_chemical_formula_sum            'C23 H40 Cl3 N2 O4 P Pt'
_chemical_formula_weight         740.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_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                   10.2699(4)
_cell_length_b                   18.0168(6)
_cell_length_c                   15.4569(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.602(4)
_cell_angle_gamma                90
_cell_volume                     2779.79(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13822
_cell_measurement_theta_min      3.496
_cell_measurement_theta_max      29.1500

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    5.425
_shelx_estimated_absorpt_T_min   0.371
_shelx_estimated_absorpt_T_max   0.647
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Agilent Supernova Dual Atlas w/ CCD detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28866
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.930
_diffrn_reflns_theta_max         29.815
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13257
_reflns_number_gt                11792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_max     0.873
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHELL and Mercury'
_computing_publication_material  XCIF

_refine_special_details          
;
 Refined as a 2-component inversion twin.

Structure was solved using direct methods to reveal all non-H atoms.
Subsequent non-H atoms were located using a difference map and refined
anisotropically. H atoms were added at calculated positions using a
riding model.

OMIT command used on reflections due to significant variance in Fo vs Fc
11   9   3 
10  13   4
11  10   4

One acetone solvent molecule displayed disorder of one of the carbon atoms.
This was modelled over two positions using FVAR and PART commands with thermal
parameters being constrained using EADP commands.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+4.8307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.012(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13257
_refine_ls_number_parameters     615
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.019
_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
Pt1 Pt 0.78158(4) 0.66278(2) 0.87047(2) 0.02538(11) Uani 1 1 d . . . . .
Pt2 Pt 0.20738(4) 0.33559(2) 0.62237(2) 0.02494(11) Uani 1 1 d . . . . .
Cl3 Cl 0.4135(3) 0.3652(2) 0.5961(2) 0.0380(7) Uani 1 1 d . . . . .
Cl4 Cl 0.1148(3) 0.43161(18) 0.52406(18) 0.0351(7) Uani 1 1 d . . . . .
P5 P 0.2970(3) 0.24334(17) 0.71179(16) 0.0227(6) Uani 1 1 d . . . . .
P6 P 0.6929(3) 0.75492(17) 0.77941(17) 0.0222(6) Uani 1 1 d . . . . .
Cl7 Cl -0.0070(3) 0.31310(18) 0.6360(2) 0.0398(7) Uani 1 1 d . . . . .
Cl8 Cl 0.8722(3) 0.56919(19) 0.9719(2) 0.0389(7) Uani 1 1 d . . . . .
Cl9 Cl 0.9923(2) 0.67611(18) 0.84642(19) 0.0371(7) Uani 1 1 d . . . . .
Cl10 Cl 0.5788(3) 0.6410(2) 0.9071(2) 0.0414(8) Uani 1 1 d . . . . .
O1 O 0.8277(7) 0.9472(5) 0.7630(5) 0.0340(19) Uani 1 1 d . . . . .
O2 O 0.0855(6) 0.1749(5) 0.7504(4) 0.0275(18) Uani 1 1 d . . . . .
O3 O 0.9093(6) 0.8263(5) 0.7528(4) 0.0264(16) Uani 1 1 d . . . . .
O4 O 0.3689(7) 0.0955(5) 0.7158(5) 0.0319(19) Uani 1 1 d . . . . .
C1 C 0.2127(10) 0.2049(6) 0.7977(6) 0.025(2) Uani 1 1 d . . . . .
O5 O 0.6206(7) 0.9015(5) 0.7788(5) 0.0296(18) Uani 1 1 d . . . . .
N1 N 0.4610(8) 0.2649(5) 0.7726(5) 0.0262(19) Uani 1 1 d . . . . .
N3 N 0.3861(11) 0.6362(7) 0.6637(8) 0.054(2) Uani 1 1 d . . . . .
C2 C 0.8267(12) 0.8640(6) 0.8810(7) 0.028(2) Uani 1 1 d . . . . .
H2A H 0.8279 0.9060 0.9224 0.034 Uiso 1 1 calc R U . . .
H2B H 0.8734 0.8216 0.9157 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8173(10) 0.7418(8) 0.6365(7) 0.035(3) Uani 1 1 d . . . . .
H3A H 0.8819 0.7062 0.6701 0.052 Uiso 1 1 calc R U . . .
H3B H 0.8559 0.7663 0.5918 0.052 Uiso 1 1 calc R U . . .
H3C H 0.7352 0.7156 0.6070 0.052 Uiso 1 1 calc R U . . .
C4 C 0.0913(11) 0.1114(7) 0.6935(7) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.5348(8) 0.7325(6) 0.7145(5) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.2953(11) 0.1402(7) 0.8457(7) 0.032(3) Uani 1 1 d . . . . .
H5A H 0.3877 0.1575 0.8721 0.038 Uiso 1 1 calc R U . . .
H5B H 0.2559 0.1232 0.8949 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7079(10) 0.8643(7) 0.6517(7) 0.032(3) Uani 1 1 d . . . . .
H6A H 0.6172 0.8479 0.6200 0.038 Uiso 1 1 calc R U . . .
H6B H 0.7542 0.8837 0.6070 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7847(10) 0.7991(7) 0.6992(6) 0.026(2) Uani 1 1 d . . . . .
C8 C 0.2489(17) 0.4863(9) 0.8880(10) 0.061(4) Uani 1 1 d D . . . .
C9 C 0.3825(11) 0.1579(9) 0.5802(6) 0.040(3) Uani 1 1 d . . . . .
H9A H 0.3493 0.2009 0.5425 0.059 Uiso 1 1 calc R U . . .
H9B H 0.3680 0.1127 0.5440 0.059 Uiso 1 1 calc R U . . .
H9C H 0.4784 0.1640 0.6065 0.059 Uiso 1 1 calc R U . . .
C10 C 0.6792(10) 0.8419(8) 0.8387(6) 0.031(2) Uani 1 1 d . . . . .
O6 O 0.1671(8) 0.0540(5) 0.7443(5) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.6960(10) 0.9257(7) 0.7167(7) 0.032(3) Uani 1 1 d . . . . .
C12 C 0.1862(12) 0.8207(11) 0.6344(8) 0.059(5) Uani 1 1 d . . . . .
H12A H 0.1028 0.8128 0.6535 0.089 Uiso 1 1 calc R U . . .
H12B H 0.1680 0.8177 0.5693 0.089 Uiso 1 1 calc R U . . .
H12C H 0.2225 0.8698 0.6539 0.089 Uiso 1 1 calc R U . . .
O7 O 0.6514(14) 0.5499(10) 0.6198(10) 0.114(6) Uani 1 1 d . . . . .
C13 C 0.5013(9) 0.6593(8) 0.7059(7) 0.033(2) Uani 1 1 d . . . . .
H13A H 0.5667 0.6237 0.7324 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1569(11) 0.1327(7) 0.6173(7) 0.031(3) Uani 1 1 d . . . . .
H14A H 0.1098 0.1759 0.5848 0.037 Uiso 1 1 calc R U . . .
H14B H 0.1490 0.0908 0.5750 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3070(10) 0.1520(6) 0.6543(6) 0.024(2) Uani 1 1 d . . . . .
C16 C 0.4818(10) 0.3347(9) 0.7979(6) 0.035(3) Uani 1 1 d . . . . .
H16A H 0.4065 0.3669 0.7887 0.042 Uiso 1 1 calc R U . . .
C17 C 1.0420(11) 0.9122(8) 0.8463(8) 0.043(3) Uani 1 1 d . . . . .
H17A H 1.0764 0.9332 0.7975 0.064 Uiso 1 1 calc R U . . .
H17B H 1.0981 0.8702 0.8726 0.064 Uiso 1 1 calc R U . . .
H17C H 1.0437 0.9503 0.8918 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6256(12) 0.9927(8) 0.6724(8) 0.044(3) Uani 1 1 d . . . . .
H18A H 0.6348 1.0333 0.7156 0.066 Uiso 1 1 calc R U . . .
H18B H 0.5304 0.9813 0.6493 0.066 Uiso 1 1 calc R U . . .
H18C H 0.6651 1.0075 0.6232 0.066 Uiso 1 1 calc R U . . .
C19 C 0.1823(10) 0.2629(7) 0.8580(6) 0.031(3) Uani 1 1 d . . . . .
H19A H 0.1295 0.3025 0.8227 0.046 Uiso 1 1 calc R U . . .
H19B H 0.2662 0.2837 0.8935 0.046 Uiso 1 1 calc R U . . .
H19C H 0.1311 0.2410 0.8977 0.046 Uiso 1 1 calc R U . . .
N2 N 0.6017(11) 0.3631(7) 0.8354(8) 0.052(2) Uani 1 1 d . . . . .
C20 C 0.2603(19) 0.5391(10) 0.9611(12) 0.084(6) Uani 1 1 d D . . . .
H20A H 0.3502 0.5360 1.0003 0.126 Uiso 1 1 calc R U . . .
H20B H 0.1935 0.5272 0.9951 0.126 Uiso 1 1 calc R U . . .
H20C H 0.2447 0.5895 0.9371 0.126 Uiso 1 1 calc R U . . .
C21 C 0.3004(11) 0.0760(7) 0.7841(8) 0.035(3) Uani 1 1 d . . . . .
C22 C 0.9001(10) 0.8860(7) 0.8108(7) 0.031(3) Uani 1 1 d . . . . .
C23 C 0.6195(12) 0.2327(9) 0.9529(7) 0.052(4) Uani 1 1 d . . . . .
H23A H 0.5963 0.1811 0.9624 0.077 Uiso 1 1 calc R U . . .
H23B H 0.5386 0.2634 0.9428 0.077 Uiso 1 1 calc R U . . .
H23C H 0.6848 0.2508 1.0055 0.077 Uiso 1 1 calc R U . . .
C24 C 0.7205(11) 0.3153(7) 0.8516(7) 0.041(3) Uani 1 1 d . . . . .
C25 C 0.2832(10) 0.7484(7) 0.7728(7) 0.034(2) Uani 1 1 d . . . . .
H25A H 0.2943 0.7963 0.8037 0.052 Uiso 1 1 calc R U . . .
H25B H 0.3548 0.7146 0.8021 0.052 Uiso 1 1 calc R U . . .
H25C H 0.1961 0.7271 0.7745 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5977(11) 0.8398(8) 0.9068(6) 0.033(3) Uani 1 1 d . . . . .
H26A H 0.5033 0.8318 0.8773 0.050 Uiso 1 1 calc R U . . .
H26B H 0.6070 0.8871 0.9391 0.050 Uiso 1 1 calc R U . . .
H26C H 0.6291 0.7993 0.9488 0.050 Uiso 1 1 calc R U . . .
O8 O 0.3275(14) 0.4373(7) 0.8913(9) 0.088(4) Uani 1 1 d . . . . .
C27 C 0.4270(9) 0.7833(6) 0.6627(6) 0.030(2) Uani 1 1 d . . . . .
H27A H 0.4466 0.8365 0.6790 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5845(9) 0.2170(6) 0.7824(6) 0.034(2) Uani 1 1 d . . . . .
H28A H 0.5626 0.1629 0.7783 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6622(10) 0.2415(8) 0.7126(7) 0.041(3) Uani 1 1 d . . . . .
H29A H 0.5995 0.2583 0.6572 0.049 Uiso 1 1 calc R U . . .
H29B H 0.7167 0.2001 0.6981 0.049 Uiso 1 1 calc R U . . .
C30 C -0.0511(10) 0.0864(7) 0.6605(8) 0.036(3) Uani 1 1 d . . . . .
H30A H -0.1036 0.1261 0.6254 0.054 Uiso 1 1 calc R U . . .
H30B H -0.0891 0.0745 0.7114 0.054 Uiso 1 1 calc R U . . .
H30C H -0.0537 0.0421 0.6232 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2902(9) 0.7598(6) 0.6763(7) 0.035(2) Uani 1 1 d . . . . .
C32 C 0.3722(13) 0.0079(8) 0.8316(9) 0.051(4) Uani 1 1 d . . . . .
H32A H 0.4651 0.0209 0.8599 0.076 Uiso 1 1 calc R U . . .
H32B H 0.3710 -0.0319 0.7883 0.076 Uiso 1 1 calc R U . . .
H32C H 0.3265 -0.0088 0.8771 0.076 Uiso 1 1 calc R U . . .
C33 C 0.2703(11) 0.6882(9) 0.6201(8) 0.051(4) Uani 1 1 d . . . . .
C34 C 0.8342(12) 0.3497(11) 0.9212(9) 0.072(5) Uani 1 1 d . . . . .
H34A H 0.8530 0.3996 0.9021 0.108 Uiso 1 1 calc R U . . .
H34B H 0.9147 0.3189 0.9281 0.108 Uiso 1 1 calc R U . . .
H34C H 0.8084 0.3527 0.9782 0.108 Uiso 1 1 calc R U . . .
C35 C 0.8001(11) 0.1832(9) 0.8828(8) 0.048(4) Uani 1 1 d . . . . .
H35A H 0.7713 0.1335 0.8960 0.073 Uiso 1 1 calc R U . . .
H35B H 0.8723 0.2002 0.9322 0.073 Uiso 1 1 calc R U . . .
H35C H 0.8325 0.1816 0.8280 0.073 Uiso 1 1 calc R U . . .
C36 C 0.6808(10) 0.2372(7) 0.8705(7) 0.041(3) Uani 1 1 d . . . . .
C37 C 0.4165(12) 0.7695(9) 0.5627(7) 0.048(3) Uani 1 1 d . . . . .
H37A H 0.3923 0.8160 0.5285 0.058 Uiso 1 1 calc R U . . .
H37B H 0.5032 0.7516 0.5532 0.058 Uiso 1 1 calc R U . . .
C38 C 0.1386(11) 0.6496(8) 0.6074(8) 0.048(3) Uani 1 1 d . . . . .
H38A H 0.1414 0.6029 0.5755 0.073 Uiso 1 1 calc R U . . .
H38B H 0.0678 0.6815 0.5728 0.073 Uiso 1 1 calc R U . . .
H38C H 0.1200 0.6393 0.6656 0.073 Uiso 1 1 calc R U . . .
C39 C 0.7423(16) 0.5128(9) 0.6093(10) 0.053(4) Uani 1 1 d . . . . .
C94 C 0.6044(12) 0.4462(7) 0.8547(9) 0.052(2) Uani 1 1 d . . . . .
H94A H 0.6957 0.4612 0.8842 0.078 Uiso 1 1 calc R U . . .
H94B H 0.5440 0.4572 0.8936 0.078 Uiso 1 1 calc R U . . .
H94C H 0.5751 0.4736 0.7987 0.078 Uiso 1 1 calc R U . . .
C95 C 0.7545(11) 0.3072(8) 0.7574(7) 0.050(3) Uani 1 1 d . . . . .
H95A H 0.7333 0.3534 0.7223 0.060 Uiso 1 1 calc R U . . .
H95B H 0.8503 0.2950 0.7638 0.060 Uiso 1 1 calc R U . . .
C42 C 0.7255(17) 0.4564(9) 0.5370(10) 0.064(4) Uani 1 1 d . . . . .
H42A H 0.6323 0.4564 0.5025 0.096 Uiso 1 1 calc R U . . .
H42B H 0.7485 0.4072 0.5631 0.096 Uiso 1 1 calc R U . . .
H42C H 0.7847 0.4686 0.4977 0.096 Uiso 1 1 calc R U . . .
C97 C 0.3066(11) 0.7103(8) 0.5322(7) 0.053(3) Uani 1 1 d . . . . .
H97A H 0.3412 0.6673 0.5047 0.063 Uiso 1 1 calc R U . . .
H97B H 0.2282 0.7313 0.4893 0.063 Uiso 1 1 calc R U . . .
C96A C 0.112(2) 0.4787(15) 0.835(2) 0.097(9) Uani 0.6722 1 d D . P A 1
H96A H 0.1101 0.4423 0.7877 0.145 Uiso 1 1 calc R U . A 1
H96B H 0.0803 0.5267 0.8089 0.145 Uiso 1 1 calc R U . A 1
H96C H 0.0544 0.4617 0.8734 0.145 Uiso 1 1 calc R U . A 1
C96B C 0.241(5) 0.526(2) 0.804(2) 0.097(9) Uani 0.3278 1 d D . P A 2
C40 C 0.8705(19) 0.5179(13) 0.6663(15) 0.114(9) Uani 1 1 d . . . . .
H40A H 0.9324 0.5401 0.6341 0.171 Uiso 1 1 calc R U . . .
H40B H 0.9020 0.4681 0.6869 0.171 Uiso 1 1 calc R U . . .
H40C H 0.8665 0.5490 0.7176 0.171 Uiso 1 1 calc R U . . .
C41 C 0.3624(12) 0.5488(8) 0.6580(10) 0.054(2) Uani 1 1 d . . . . .
H41A H 0.2798 0.5367 0.6763 0.081 Uiso 1 1 calc R U . . .
H41B H 0.4383 0.5236 0.6974 0.081 Uiso 1 1 calc R U . . .
H41C H 0.3546 0.5321 0.5966 0.081 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
Pt1 P6 2.228(3) . ?
Pt1 Cl9 2.292(3) . ?
Pt1 Cl10 2.317(3) . ?
Pt1 Cl8 2.341(3) . ?
Pt2 P5 2.219(3) . ?
Pt2 Cl7 2.297(3) . ?
Pt2 Cl3 2.309(3) . ?
Pt2 Cl4 2.351(3) . ?
P5 N1 1.768(8) . ?
P5 C1 1.879(11) . ?
P5 C15 1.885(11) . ?
P6 N4 1.744(8) . ?
P6 C10 1.837(13) . ?
P6 C7 1.900(10) . ?
O1 C11 1.426(12) . ?
O1 C22 1.434(14) . ?
O2 C1 1.443(12) . ?
O2 C4 1.452(14) . ?
O3 C22 1.419(14) . ?
O3 C7 1.436(11) . ?
O4 C15 1.435(12) . ?
O4 C21 1.444(15) . ?
C1 C19 1.482(16) . ?
C1 C5 1.528(15) . ?
O5 C11 1.436(14) . ?
O5 C10 1.452(14) . ?
N1 C16 1.320(17) . ?
N1 C28 1.512(13) . ?
N3 C13 1.279(14) . ?
N3 C33 1.538(18) . ?
N3 C41 1.594(18) . ?
C2 C22 1.513(16) . ?
C2 C10 1.554(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C7 1.507(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O6 1.417(13) . ?
C4 C30 1.501(14) . ?
C4 C14 1.536(16) . ?
N4 C13 1.361(18) . ?
N4 C27 1.512(12) . ?
C5 C21 1.508(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.507(16) . ?
C6 C11 1.518(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 O8 1.19(2) . ?
C8 C96A 1.454(17) . ?
C8 C20 1.461(17) . ?
C8 C96B 1.467(19) . ?
C9 C15 1.530(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C26 1.493(15) . ?
O6 C21 1.419(13) . ?
C11 C18 1.488(17) . ?
C12 C31 1.562(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O7 C39 1.19(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.552(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 N2 1.334(14) . ?
C16 H16A 0.9500 . ?
C17 C22 1.507(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N2 C24 1.466(17) . ?
N2 C94 1.525(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C32 1.526(16) . ?
C23 C36 1.550(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C36 1.512(18) . ?
C24 C34 1.522(16) . ?
C24 C95 1.582(16) . ?
C25 C31 1.523(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C31 1.529(13) . ?
C27 C37 1.544(14) . ?
C27 H27A 1.0000 . ?
C28 C36 1.526(13) . ?
C28 C29 1.549(14) . ?
C28 H28A 1.0000 . ?
C29 C95 1.572(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.542(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.491(17) . ?
C33 C97 1.544(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.540(17) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C97 1.544(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.40(2) . ?
C39 C42 1.49(2) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C96A H96A 0.9800 . ?
C96A H96B 0.9800 . ?
C96A H96C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
P6 Pt1 Cl9 94.64(10) . . ?
P6 Pt1 Cl10 91.33(11) . . ?
Cl9 Pt1 Cl10 173.92(10) . . ?
P6 Pt1 Cl8 177.22(11) . . ?
Cl9 Pt1 Cl8 86.68(10) . . ?
Cl10 Pt1 Cl8 87.30(11) . . ?
P5 Pt2 Cl7 94.40(10) . . ?
P5 Pt2 Cl3 91.12(11) . . ?
Cl7 Pt2 Cl3 174.22(11) . . ?
P5 Pt2 Cl4 178.24(11) . . ?
Cl7 Pt2 Cl4 86.48(10) . . ?
Cl3 Pt2 Cl4 87.95(11) . . ?
N1 P5 C1 104.2(4) . . ?
N1 P5 C15 107.0(5) . . ?
C1 P5 C15 95.6(5) . . ?
N1 P5 Pt2 111.7(3) . . ?
C1 P5 Pt2 121.6(4) . . ?
C15 P5 Pt2 114.9(3) . . ?
N4 P6 C10 108.4(5) . . ?
N4 P6 C7 105.1(4) . . ?
C10 P6 C7 94.3(5) . . ?
N4 P6 Pt1 112.2(4) . . ?
C10 P6 Pt1 112.9(3) . . ?
C7 P6 Pt1 122.2(4) . . ?
C11 O1 C22 111.5(9) . . ?
C1 O2 C4 116.2(8) . . ?
C22 O3 C7 116.1(8) . . ?
C15 O4 C21 116.2(8) . . ?
O2 C1 C19 106.4(9) . . ?
O2 C1 C5 107.0(9) . . ?
C19 C1 C5 114.0(8) . . ?
O2 C1 P5 107.1(6) . . ?
C19 C1 P5 112.6(8) . . ?
C5 C1 P5 109.2(8) . . ?
C11 O5 C10 116.3(8) . . ?
C16 N1 C28 116.1(9) . . ?
C16 N1 P5 115.8(8) . . ?
C28 N1 P5 126.9(7) . . ?
C13 N3 C33 123.6(13) . . ?
C13 N3 C41 117.4(12) . . ?
C33 N3 C41 119.0(10) . . ?
C22 C2 C10 111.5(8) . . ?
C22 C2 H2A 109.3 . . ?
C10 C2 H2A 109.3 . . ?
C22 C2 H2B 109.3 . . ?
C10 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C7 C3 H3A 109.5 . . ?
C7 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C7 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O6 C4 O2 109.5(8) . . ?
O6 C4 C30 109.5(10) . . ?
O2 C4 C30 105.5(10) . . ?
O6 C4 C14 108.9(10) . . ?
O2 C4 C14 110.9(9) . . ?
C30 C4 C14 112.5(9) . . ?
C13 N4 C27 113.5(8) . . ?
C13 N4 P6 117.4(7) . . ?
C27 N4 P6 129.1(8) . . ?
C21 C5 C1 112.1(8) . . ?
C21 C5 H5A 109.2 . . ?
C1 C5 H5A 109.2 . . ?
C21 C5 H5B 109.2 . . ?
C1 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C11 111.1(8) . . ?
C7 C6 H6A 109.4 . . ?
C11 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C11 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O3 C7 C6 108.0(9) . . ?
O3 C7 C3 107.6(8) . . ?
C6 C7 C3 113.0(8) . . ?
O3 C7 P6 106.2(6) . . ?
C6 C7 P6 111.2(7) . . ?
C3 C7 P6 110.6(8) . . ?
O8 C8 C96A 120.6(18) . . ?
O8 C8 C20 121.3(14) . . ?
C96A C8 C20 112.8(18) . . ?
O8 C8 C96B 107(3) . . ?
C20 C8 C96B 110(2) . . ?
C15 C9 H9A 109.5 . . ?
C15 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C15 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 C26 104.5(9) . . ?
O5 C10 C2 107.2(10) . . ?
C26 C10 C2 111.2(8) . . ?
O5 C10 P6 112.5(6) . . ?
C26 C10 P6 116.9(10) . . ?
C2 C10 P6 104.3(8) . . ?
C4 O6 C21 112.6(9) . . ?
O1 C11 O5 110.1(8) . . ?
O1 C11 C18 108.2(10) . . ?
O5 C11 C18 105.9(10) . . ?
O1 C11 C6 108.4(9) . . ?
O5 C11 C6 111.2(10) . . ?
C18 C11 C6 113.1(9) . . ?
C31 C12 H12A 109.5 . . ?
C31 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C31 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 N4 123.2(12) . . ?
N3 C13 H13A 118.4 . . ?
N4 C13 H13A 118.4 . . ?
C4 C14 C15 110.5(8) . . ?
C4 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O4 C15 C9 108.8(9) . . ?
O4 C15 C14 109.4(9) . . ?
C9 C15 C14 112.0(8) . . ?
O4 C15 P5 111.8(6) . . ?
C9 C15 P5 112.7(9) . . ?
C14 C15 P5 102.1(7) . . ?
N1 C16 N2 124.3(12) . . ?
N1 C16 H16A 117.8 . . ?
N2 C16 H16A 117.8 . . ?
C22 C17 H17A 109.5 . . ?
C22 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C22 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C19 H19A 109.5 . . ?
C1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 N2 C24 119.6(12) . . ?
C16 N2 C94 115.7(12) . . ?
C24 N2 C94 124.6(10) . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 O4 109.7(9) . . ?
O6 C21 C5 108.3(10) . . ?
O4 C21 C5 111.7(10) . . ?
O6 C21 C32 107.0(10) . . ?
O4 C21 C32 106.5(10) . . ?
C5 C21 C32 113.4(10) . . ?
O3 C22 O1 111.1(8) . . ?
O3 C22 C17 105.4(9) . . ?
O1 C22 C17 106.7(10) . . ?
O3 C22 C2 111.9(10) . . ?
O1 C22 C2 106.6(9) . . ?
C17 C22 C2 115.1(9) . . ?
C36 C23 H23A 109.5 . . ?
C36 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C36 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C36 109.2(9) . . ?
N2 C24 C34 110.5(12) . . ?
C36 C24 C34 116.0(11) . . ?
N2 C24 C95 104.6(10) . . ?
C36 C24 C95 102.7(10) . . ?
C34 C24 C95 112.9(10) . . ?
C31 C25 H25A 109.5 . . ?
C31 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C31 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 C31 109.9(8) . . ?
N4 C27 C37 107.6(9) . . ?
C31 C27 C37 104.1(8) . . ?
N4 C27 H27A 111.6 . . ?
C31 C27 H27A 111.6 . . ?
C37 C27 H27A 111.6 . . ?
N1 C28 C36 107.9(8) . . ?
N1 C28 C29 109.0(9) . . ?
C36 C28 C29 102.8(8) . . ?
N1 C28 H28A 112.2 . . ?
C36 C28 H28A 112.2 . . ?
C29 C28 H28A 112.2 . . ?
C28 C29 C95 105.3(9) . . ?
C28 C29 H29A 110.7 . . ?
C95 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
C95 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C4 C30 H30A 109.5 . . ?
C4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 C27 115.3(8) . . ?
C25 C31 C33 114.1(10) . . ?
C27 C31 C33 99.1(8) . . ?
C25 C31 C12 108.4(9) . . ?
C27 C31 C12 108.0(10) . . ?
C33 C31 C12 111.5(10) . . ?
C21 C32 H32A 109.5 . . ?
C21 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C21 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 N3 111.0(13) . . ?
C38 C33 C31 117.4(11) . . ?
N3 C33 C31 106.0(9) . . ?
C38 C33 C97 113.8(10) . . ?
N3 C33 C97 102.8(10) . . ?
C31 C33 C97 104.6(12) . . ?
C24 C34 H34A 109.5 . . ?
C24 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C24 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C36 C28 101.3(9) . . ?
C24 C36 C35 111.7(10) . . ?
C28 C36 C35 106.8(9) . . ?
C24 C36 C23 112.8(11) . . ?
C28 C36 C23 114.6(9) . . ?
C35 C36 C23 109.3(10) . . ?
C97 C37 C27 106.9(10) . . ?
C97 C37 H37A 110.3 . . ?
C27 C37 H37A 110.3 . . ?
C97 C37 H37B 110.3 . . ?
C27 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C39 C40 121.8(16) . . ?
O7 C39 C42 122.0(15) . . ?
C40 C39 C42 116.2(14) . . ?
N2 C94 H94A 109.5 . . ?
N2 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N2 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C29 C95 C24 103.5(9) . . ?
C29 C95 H95A 111.1 . . ?
C24 C95 H95A 111.1 . . ?
C29 C95 H95B 111.1 . . ?
C24 C95 H95B 111.1 . . ?
H95A C95 H95B 109.0 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C97 C33 102.7(9) . . ?
C37 C97 H97A 111.2 . . ?
C33 C97 H97A 111.2 . . ?
C37 C97 H97B 111.2 . . ?
C33 C97 H97B 111.2 . . ?
H97A C97 H97B 109.1 . . ?
C8 C96A H96A 109.5 . . ?
C8 C96A H96B 109.5 . . ?
H96A C96A H96B 109.5 . . ?
C8 C96A H96C 109.5 . . ?
H96A C96A H96C 109.5 . . ?
H96B C96A H96C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_refine_diff_density_max         1.674
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.141

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_rm1731d
_database_code_depnum_ccdc_archive 'CCDC 1550610'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT112_rm1731d             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.        I         83 %Fit  
RESPONSE: Attempts to solve crystal in other lattice systems/space groups 
led to improper structure solution with refinement in monoclinic P21 
giving the most stable solution.
;
_vrf_PLAT244_rm1731d             
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         B2 Check 
RESPONSE: Slight disorder noted in two of the four BF4- counterions.
Modelling of this disorder helped reduce negative effects however F7
shows particularly large Uej along with other F atom thermal parameters.
;
_vrf_PLAT601_rm1731d             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         34 Ang3  
RESPONSE: These small solvent accessible voids do not present an issue 
to least square refinement as residual electron density lies solely on
BF4- counterion.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H34 B F4 N2 O4 P'
_chemical_formula_sum            'C20 H34 B F4 N2 O4 P'
_chemical_formula_weight         484.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_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                   14.2214(3)
_cell_length_b                   23.4406(4)
_cell_length_c                   14.2488(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.0250(10)
_cell_angle_gamma                90
_cell_volume                     4743.34(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10134
_cell_measurement_theta_min      3.5850
_cell_measurement_theta_max      74.0230

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    1.568
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Agilent Supernova Dual Atlas w/ CCD detector'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15875
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.710
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             10088
_reflns_number_gt                9638
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_max     0.932
_reflns_Friedel_fraction_full    0.912

_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    XSHELL
_computing_publication_material  XCIF

_refine_special_details          
;
 Refined as a 2-component inversion twin.

Structure was solved using direct methods to reveal all non-H atoms.
Subsequent non-H atoms were revealed using a difference map. H atoms
were added at calculated positions using a riding model.

Data was truncated between resolutions of 0.84-7.77 using SHEL 0.84 7.77
due to weaker reflections at higher resolution.

EADP restraints were used for fluorine atoms of the BF4- anion to 
restrict thermal paramters. Residual electron density lies at
ca. 0.8 e-/A3 about the counterion with residual e- density 
presenting at <0.5 e-/A3 after anisotropic refinement.

Structure showed slight disorder of two of the four BF4- anions.
One of the fluorine atoms was modelled over three sites using
SUMP and FVAR commands. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0958P)²+4.1827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10088
_refine_ls_number_parameters     1161
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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 0.92858(9) 0.29281(5) 0.50033(7) 0.0182(3) Uani 1 1 d . . . . .
P3 P 0.56665(9) 0.29715(6) -0.01578(8) 0.0193(3) Uani 1 1 d . . . . .
P2 P 0.08599(9) 0.69713(6) 0.00231(7) 0.0178(3) Uani 1 1 d . . . . .
P4 P 0.41958(9) 0.70074(6) 0.50077(7) 0.0184(3) Uani 1 1 d . . . . .
O14 O 0.6164(3) 0.25350(17) -0.0686(3) 0.0295(8) Uani 1 1 d . . . . .
O6 O 0.0063(3) 0.77091(15) 0.1119(2) 0.0250(8) Uani 1 1 d . . . . .
O15 O 0.1439(3) 0.73816(16) -0.0483(2) 0.0259(8) Uani 1 1 d . . . . .
O3 O 0.6451(3) 0.73717(16) 0.4021(3) 0.0278(8) Uani 1 1 d . . . . .
O13 O 0.8776(3) 0.25402(17) 0.5609(2) 0.0298(9) Uani 1 1 d . . . . .
O1 O 1.0001(3) 0.21533(16) 0.3932(2) 0.0265(8) Uani 1 1 d . . . . .
O5 O 0.4971(3) 0.78142(15) 0.4049(3) 0.0277(8) Uani 1 1 d . . . . .
O7 O -0.0861(3) 0.64985(15) 0.0138(2) 0.0218(8) Uani 1 1 d . . . . .
O12 O 0.3596(3) 0.73717(16) 0.5574(2) 0.0258(8) Uani 1 1 d . . . . .
O2 O 1.0963(3) 0.34064(16) 0.4660(2) 0.0241(8) Uani 1 1 d . . . . .
O8 O -0.1408(3) 0.72448(17) 0.1074(3) 0.0290(9) Uani 1 1 d . . . . .
O4 O 0.5931(3) 0.65680(15) 0.4831(2) 0.0216(8) Uani 1 1 d . . . . .
O10 O 0.4899(3) 0.22896(16) 0.1036(2) 0.0278(8) Uani 1 1 d . . . . .
O11 O 0.4022(3) 0.35075(16) 0.0082(2) 0.0231(8) Uani 1 1 d . . . . .
O9 O 0.3478(3) 0.28005(17) 0.1091(3) 0.0297(9) Uani 1 1 d . . . . .
N1 N 0.8637(3) 0.45560(18) 0.4750(2) 0.0195(8) Uani 1 1 d . . . . .
F13 F 1.0200(3) 0.54777(18) 0.2757(2) 0.0547(11) Uani 1 1 d . . . . .
F15 F 0.9667(3) 0.5089(2) 0.1384(3) 0.0606(12) Uani 1 1 d . . . . .
F14 F 1.1063(3) 0.4783(2) 0.2013(3) 0.0632(12) Uani 1 1 d . . . . .
O16 O 1.1443(3) 0.26191(17) 0.3768(3) 0.0313(9) Uani 1 1 d . . . . .
N7 N 0.3673(3) 0.63551(18) 0.4810(2) 0.0200(9) Uani 1 1 d . . . . .
N3 N 0.1415(3) 0.63240(17) 0.0113(2) 0.0182(8) Uani 1 1 d . . . . .
F9 F 0.5004(3) 0.4733(3) 0.8209(3) 0.0686(14) Uani 1 1 d . . . . .
F16 F 0.9733(4) 0.45594(19) 0.2715(3) 0.0634(12) Uani 1 1 d . . . . .
F3 F 0.5095(3) 0.57084(19) 0.1782(3) 0.0562(11) Uani 1 1 d . . . . .
N5 N 0.6434(3) 0.45867(19) -0.0177(3) 0.0227(9) Uani 1 1 d . . . . .
N6 N 0.6289(3) 0.36005(18) -0.0190(2) 0.0182(8) Uani 1 1 d . . . . .
N4 N 0.1497(3) 0.53503(18) -0.0182(3) 0.0208(9) Uani 1 1 d . . . . .
N2 N 0.8711(3) 0.35720(18) 0.4928(2) 0.0184(8) Uani 1 1 d . . . . .
F6 F 0.0145(4) 0.4761(3) 0.6418(3) 0.0806(15) Uani 1 1 d . . . . .
F4 F 0.5036(4) 0.4757(2) 0.1823(4) 0.0788(15) Uani 1 1 d . . . . .
N8 N 0.3655(3) 0.53635(18) 0.4876(3) 0.0237(9) Uani 1 1 d . . . . .
C51 C 0.5481(4) 0.2799(2) 0.1080(3) 0.0221(11) Uani 1 1 d . . . . .
F1 F 0.6351(3) 0.5209(2) 0.2272(3) 0.0723(14) Uani 1 1 d . . . . .
C56 C 0.3957(4) 0.3334(2) 0.1053(3) 0.0255(11) Uani 1 1 d . . . . .
C12 C 0.9440(4) 0.2673(2) 0.3800(3) 0.0221(11) Uani 1 1 d . . . . .
F2 F 0.5159(5) 0.5300(3) 0.3201(3) 0.098(2) Uani 1 1 d . . . . .
C9 C 0.9106(4) 0.4079(2) 0.4762(3) 0.0195(10) Uani 1 1 d . . . . .
H9 H 0.9758 0.4091 0.4647 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7608(4) 0.4564(2) 0.4963(3) 0.0216(10) Uani 1 1 d . . . . .
C74 C -0.0036(4) 0.6730(2) 0.1644(3) 0.0221(11) Uani 1 1 d . . . . .
H74A H -0.0141 0.6828 0.2307 0.027 Uiso 1 1 calc R U . . .
H74B H 0.0280 0.6354 0.1634 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5113(4) 0.6873(2) 0.3367(3) 0.0248(11) Uani 1 1 d . . . . .
H26A H 0.4808 0.6494 0.3314 0.030 Uiso 1 1 calc R U . . .
H26B H 0.5221 0.7011 0.2725 0.030 Uiso 1 1 calc R U . . .
C14 C 1.1008(4) 0.3169(2) 0.3733(3) 0.0259(11) Uani 1 1 d . . . . .
C61 C 0.2460(4) 0.6316(2) 0.0277(3) 0.0206(10) Uani 1 1 d . . . . .
H61 H 0.2730 0.6710 0.0289 0.025 Uiso 1 1 calc R U . . .
F12 F 0.5324(4) 0.4339(3) 0.6879(4) 0.0929(19) Uani 1 1 d . . . . .
C62 C 0.2865(4) 0.5951(2) -0.0493(3) 0.0229(11) Uani 1 1 d . . . . .
C3 C 0.7180(4) 0.4014(2) 0.4508(3) 0.0209(10) Uani 1 1 d . . . . .
C41 C 0.5929(4) 0.4126(2) -0.0093(3) 0.0208(10) Uani 1 1 d . . . . .
H41 H 0.5285 0.4164 0.0041 0.025 Uiso 1 1 calc R U . . .
C23 C 0.5878(4) 0.7755(2) 0.4524(4) 0.0294(12) Uani 1 1 d . . . . .
C31 C 0.4106(4) 0.5842(2) 0.4895(3) 0.0238(11) Uani 1 1 d . . . . .
H31 H 0.4773 0.5834 0.4973 0.029 Uiso 1 1 calc R U . . .
C42 C 0.7448(4) 0.4550(2) -0.0427(3) 0.0233(10) Uani 1 1 d . . . . .
C8 C 0.7690(4) 0.3570(2) 0.5138(3) 0.0219(10) Uani 1 1 d . . . . .
H8 H 0.7405 0.3183 0.5053 0.026 Uiso 1 1 calc R U . . .
C38 C 0.2222(4) 0.5893(2) 0.5230(3) 0.0233(10) Uani 1 1 d . . . . .
C43 C 0.7864(4) 0.4018(2) 0.0094(3) 0.0221(10) Uani 1 1 d . . . . .
F8 F -0.0297(4) 0.4503(3) 0.7798(3) 0.100(2) Uani 1 1 d . . . A 1
C37 C 0.2640(4) 0.6338(2) 0.4603(3) 0.0246(11) Uani 1 1 d . . . . .
H37 H 0.2344 0.6721 0.4678 0.030 Uiso 1 1 calc R U . . .
C60 C 0.1006(4) 0.5813(2) -0.0065(3) 0.0198(10) Uani 1 1 d . . . . .
H60 H 0.0338 0.5790 -0.0107 0.024 Uiso 1 1 calc R U . . .
C40 C 0.2526(4) 0.5944(3) 0.6264(3) 0.0298(12) Uani 1 1 d . . . . .
H40A H 0.2403 0.6333 0.6481 0.045 Uiso 1 1 calc R U . . .
H40B H 0.3200 0.5861 0.6351 0.045 Uiso 1 1 calc R U . . .
H40C H 0.2169 0.5672 0.6628 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5825(4) 0.7514(2) 0.5514(4) 0.0272(11) Uani 1 1 d . . . . .
H25A H 0.5425 0.7764 0.5887 0.033 Uiso 1 1 calc R U . . .
H25B H 0.6463 0.7505 0.5827 0.033 Uiso 1 1 calc R U . . .
C44 C 0.7296(4) 0.3557(2) -0.0444(3) 0.0208(10) Uani 1 1 d . . . . .
H44 H 0.7558 0.3168 -0.0314 0.025 Uiso 1 1 calc R U . . .
C63 C 0.2494(4) 0.6091(3) -0.1489(3) 0.0294(12) Uani 1 1 d . . . . .
H63A H 0.2793 0.5839 -0.1934 0.044 Uiso 1 1 calc R U . . .
H63B H 0.2641 0.6489 -0.1634 0.044 Uiso 1 1 calc R U . . .
H63C H 0.1811 0.6035 -0.1540 0.044 Uiso 1 1 calc R U . . .
C68 C 0.2728(4) 0.5987(2) 0.1193(3) 0.0256(11) Uani 1 1 d . . . . .
H68A H 0.2218 0.6014 0.1637 0.031 Uiso 1 1 calc R U . . .
H68B H 0.3313 0.6143 0.1500 0.031 Uiso 1 1 calc R U . . .
C1 C 0.7331(4) 0.3961(2) 0.3458(3) 0.0265(11) Uani 1 1 d . . . . .
H1A H 0.8005 0.3988 0.3353 0.040 Uiso 1 1 calc R U . . .
H1B H 0.6994 0.4268 0.3118 0.040 Uiso 1 1 calc R U . . .
H1C H 0.7090 0.3591 0.3230 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8535(4) 0.2513(2) 0.3290(4) 0.0285(12) Uani 1 1 d . . . . .
H11A H 0.8196 0.2239 0.3669 0.043 Uiso 1 1 calc R U . . .
H11B H 0.8665 0.2339 0.2685 0.043 Uiso 1 1 calc R U . . .
H11C H 0.8147 0.2855 0.3183 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6386(4) 0.2649(2) 0.1621(3) 0.0288(12) Uani 1 1 d . . . . .
H50A H 0.6702 0.2340 0.1297 0.043 Uiso 1 1 calc R U . . .
H50B H 0.6248 0.2524 0.2255 0.043 Uiso 1 1 calc R U . . .
H50C H 0.6798 0.2984 0.1661 0.043 Uiso 1 1 calc R U . . .
C15 C 1.1635(5) 0.3549(3) 0.3196(4) 0.0384(14) Uani 1 1 d . . . . .
H15A H 1.1679 0.3402 0.2556 0.058 Uiso 1 1 calc R U . . .
H15B H 1.2265 0.3559 0.3511 0.058 Uiso 1 1 calc R U . . .
H15C H 1.1373 0.3936 0.3171 0.058 Uiso 1 1 calc R U . . .
C65 C 0.2562(4) 0.5356(2) -0.0149(3) 0.0221(10) Uani 1 1 d . . . . .
C72 C -0.0843(4) 0.7659(2) 0.0631(4) 0.0289(12) Uani 1 1 d . . . . .
C53 C 0.3962(4) 0.2354(2) 0.0629(4) 0.0287(12) Uani 1 1 d . . . . .
C78 C 0.1461(4) 0.7313(2) 0.1834(3) 0.0257(11) Uani 1 1 d . . . . .
H78A H 0.1833 0.7604 0.1528 0.039 Uiso 1 1 calc R U . . .
H78B H 0.1838 0.6965 0.1927 0.039 Uiso 1 1 calc R U . . .
H78C H 0.1278 0.7456 0.2445 0.039 Uiso 1 1 calc R U . . .
C71 C -0.0774(4) 0.7484(2) -0.0393(3) 0.0269(12) Uani 1 1 d . . . . .
H71A H -0.0371 0.7758 -0.0714 0.032 Uiso 1 1 calc R U . . .
H71B H -0.1409 0.7492 -0.0714 0.032 Uiso 1 1 calc R U . . .
C45 C 0.7354(5) 0.3721(2) -0.1477(3) 0.0316(13) Uani 1 1 d . . . . .
H45A H 0.6782 0.3597 -0.1847 0.038 Uiso 1 1 calc R U . . .
H45B H 0.7912 0.3545 -0.1747 0.038 Uiso 1 1 calc R U . . .
C46 C 0.7437(4) 0.4379(2) -0.1471(3) 0.0287(12) Uani 1 1 d . . . . .
H46A H 0.8024 0.4502 -0.1756 0.034 Uiso 1 1 calc R U . . .
H46B H 0.6893 0.4555 -0.1826 0.034 Uiso 1 1 calc R U . . .
C77 C 0.0588(4) 0.7180(2) 0.1223(3) 0.0193(10) Uani 1 1 d . . . . .
C28 C 0.5507(4) 0.6622(3) 0.6434(3) 0.0293(12) Uani 1 1 d . . . . .
H28A H 0.5276 0.6229 0.6383 0.044 Uiso 1 1 calc R U . . .
H28B H 0.5136 0.6833 0.6880 0.044 Uiso 1 1 calc R U . . .
H28C H 0.6170 0.6621 0.6658 0.044 Uiso 1 1 calc R U . . .
C13 C 1.0023(4) 0.3101(2) 0.3261(3) 0.0231(11) Uani 1 1 d . . . . .
H13A H 1.0076 0.2968 0.2606 0.028 Uiso 1 1 calc R U . . .
H13B H 0.9701 0.3476 0.3239 0.028 Uiso 1 1 calc R U . . .
C70 C -0.0355(4) 0.6879(2) -0.0455(3) 0.0222(11) Uani 1 1 d . . . . .
C64 C 0.3941(4) 0.6023(2) -0.0442(4) 0.0300(12) Uani 1 1 d . . . . .
H64A H 0.4192 0.5936 0.0196 0.045 Uiso 1 1 calc R U . . .
H64B H 0.4100 0.6417 -0.0601 0.045 Uiso 1 1 calc R U . . .
H64C H 0.4218 0.5763 -0.0889 0.045 Uiso 1 1 calc R U . . .
C17 C 1.0936(4) 0.2229(2) 0.4312(4) 0.0270(12) Uani 1 1 d . . . . .
C49 C 0.7764(4) 0.4018(3) 0.1156(3) 0.0282(12) Uani 1 1 d . . . . .
H49A H 0.8144 0.4327 0.1442 0.042 Uiso 1 1 calc R U . . .
H49B H 0.7981 0.3652 0.1417 0.042 Uiso 1 1 calc R U . . .
H49C H 0.7101 0.4075 0.1289 0.042 Uiso 1 1 calc R U . . .
C75 C -0.0983(4) 0.6698(2) 0.1084(3) 0.0236(11) Uani 1 1 d . . . . .
C7 C 0.7587(4) 0.3797(3) 0.6133(3) 0.0319(13) Uani 1 1 d . . . . .
H7A H 0.8127 0.3678 0.6554 0.038 Uiso 1 1 calc R U . . .
H7B H 0.6999 0.3655 0.6392 0.038 Uiso 1 1 calc R U . . .
C69 C -0.0446(4) 0.6644(3) -0.1446(3) 0.0287(12) Uani 1 1 d . . . . .
H69A H -0.0178 0.6259 -0.1455 0.043 Uiso 1 1 calc R U . . .
H69B H -0.0107 0.6892 -0.1867 0.043 Uiso 1 1 calc R U . . .
H69C H -0.1113 0.6628 -0.1658 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5411(4) 0.6908(2) 0.5477(3) 0.0214(10) Uani 1 1 d . . . . .
C6 C 0.7561(4) 0.4456(2) 0.6028(3) 0.0280(12) Uani 1 1 d . . . . .
H6A H 0.6972 0.4613 0.6265 0.034 Uiso 1 1 calc R U . . .
H6B H 0.8104 0.4633 0.6380 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6049(4) 0.6819(2) 0.3923(3) 0.0238(11) Uani 1 1 d . . . . .
C10 C 0.9148(4) 0.5092(2) 0.4606(4) 0.0309(12) Uani 1 1 d . . . . .
H10A H 0.8707 0.5413 0.4611 0.046 Uiso 1 1 calc R U . . .
H10B H 0.9442 0.5079 0.3999 0.046 Uiso 1 1 calc R U . . .
H10C H 0.9636 0.5141 0.5111 0.046 Uiso 1 1 calc R U . . .
C55 C 0.3345(5) 0.3779(3) 0.1485(4) 0.0358(13) Uani 1 1 d . . . . .
H55A H 0.3658 0.4151 0.1469 0.054 Uiso 1 1 calc R U . . .
H55B H 0.3244 0.3675 0.2139 0.054 Uiso 1 1 calc R U . . .
H55C H 0.2737 0.3799 0.1130 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7154(4) 0.5114(2) 0.4632(4) 0.0333(12) Uani 1 1 d . . . . .
H4A H 0.7257 0.5169 0.3964 0.050 Uiso 1 1 calc R U . . .
H4B H 0.7434 0.5433 0.4994 0.050 Uiso 1 1 calc R U . . .
H4C H 0.6477 0.5098 0.4725 0.050 Uiso 1 1 calc R U . . .
C52 C 0.4921(4) 0.3276(2) 0.1533(3) 0.0249(11) Uani 1 1 d . . . . .
H52A H 0.4859 0.3190 0.2207 0.030 Uiso 1 1 calc R U . . .
H52B H 0.5265 0.3642 0.1487 0.030 Uiso 1 1 calc R U . . .
C47 C 0.7958(5) 0.5105(2) -0.0207(4) 0.0365(13) Uani 1 1 d . . . . .
H47A H 0.7648 0.5416 -0.0565 0.055 Uiso 1 1 calc R U . . .
H47B H 0.8614 0.5073 -0.0380 0.055 Uiso 1 1 calc R U . . .
H47C H 0.7941 0.5186 0.0467 0.055 Uiso 1 1 calc R U . . .
C95 C 0.1003(4) 0.4803(2) -0.0275(4) 0.0281(11) Uani 1 1 d . . . . .
H95A H 0.1152 0.4622 -0.0869 0.042 Uiso 1 1 calc R U . . .
H95B H 0.0323 0.4867 -0.0268 0.042 Uiso 1 1 calc R U . . .
H95C H 0.1205 0.4554 0.0250 0.042 Uiso 1 1 calc R U . . .
C59 C 0.3965(4) 0.2511(2) -0.0411(4) 0.0279(12) Uani 1 1 d . . . . .
H59A H 0.3310 0.2522 -0.0683 0.034 Uiso 1 1 calc R U . . .
H59B H 0.4313 0.2217 -0.0752 0.034 Uiso 1 1 calc R U . . .
C20 C 1.0698(4) 0.3333(3) 0.6295(3) 0.0334(13) Uani 1 1 d . . . . .
H20A H 1.0405 0.3711 0.6277 0.050 Uiso 1 1 calc R U . . .
H20B H 1.1377 0.3372 0.6437 0.050 Uiso 1 1 calc R U . . .
H20C H 1.0421 0.3102 0.6783 0.050 Uiso 1 1 calc R U . . .
C57 C 0.4432(4) 0.3097(2) -0.0534(3) 0.0245(11) Uani 1 1 d . . . . .
C21 C 0.3601(4) 0.7448(3) 0.3247(3) 0.0297(12) Uani 1 1 d . . . . .
H21A H 0.3174 0.7673 0.3619 0.045 Uiso 1 1 calc R U . . .
H21B H 0.3280 0.7100 0.3022 0.045 Uiso 1 1 calc R U . . .
H21C H 0.3787 0.7673 0.2709 0.045 Uiso 1 1 calc R U . . .
C34 C 0.2588(4) 0.5343(2) 0.4770(4) 0.0283(12) Uani 1 1 d . . . . .
C67 C 0.2875(4) 0.5359(2) 0.0897(3) 0.0257(11) Uani 1 1 d . . . . .
H67A H 0.3544 0.5246 0.0992 0.031 Uiso 1 1 calc R U . . .
H67B H 0.2484 0.5097 0.1257 0.031 Uiso 1 1 calc R U . . .
C2 C 0.6126(4) 0.3972(2) 0.4640(4) 0.0314(12) Uani 1 1 d . . . . .
H2A H 0.5793 0.4256 0.4244 0.047 Uiso 1 1 calc R U . . .
H2B H 0.6004 0.4042 0.5301 0.047 Uiso 1 1 calc R U . . .
H2C H 0.5904 0.3589 0.4461 0.047 Uiso 1 1 calc R U . . .
C39 C 0.1136(4) 0.5932(3) 0.5129(4) 0.0386(14) Uani 1 1 d . . . . .
H39A H 0.0861 0.5666 0.5570 0.058 Uiso 1 1 calc R U . . .
H39B H 0.0921 0.5832 0.4485 0.058 Uiso 1 1 calc R U . . .
H39C H 0.0937 0.6321 0.5268 0.058 Uiso 1 1 calc R U . . .
C36 C 0.2439(5) 0.6090(3) 0.3594(3) 0.0359(14) Uani 1 1 d . . . . .
H36A H 0.1846 0.6249 0.3308 0.043 Uiso 1 1 calc R U . . .
H36B H 0.2960 0.6186 0.3186 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4464(4) 0.7290(2) 0.3850(3) 0.0201(10) Uani 1 1 d . . . . .
C32 C 0.4183(5) 0.4832(3) 0.4860(5) 0.0393(14) Uani 1 1 d . . . . .
H32A H 0.4858 0.4916 0.4863 0.059 Uiso 1 1 calc R U . . .
H32B H 0.3994 0.4617 0.4291 0.059 Uiso 1 1 calc R U . . .
H32C H 0.4053 0.4605 0.5416 0.059 Uiso 1 1 calc R U . . .
C54 C 0.3466(4) 0.1804(3) 0.0810(4) 0.0369(14) Uani 1 1 d . . . . .
H54A H 0.3785 0.1491 0.0501 0.055 Uiso 1 1 calc R U . . .
H54B H 0.2812 0.1828 0.0559 0.055 Uiso 1 1 calc R U . . .
H54C H 0.3475 0.1733 0.1489 0.055 Uiso 1 1 calc R U . . .
C18 C 1.0976(4) 0.2446(3) 0.5316(4) 0.0285(12) Uani 1 1 d . . . . .
H18A H 1.1639 0.2463 0.5562 0.034 Uiso 1 1 calc R U . . .
H18B H 1.0632 0.2181 0.5715 0.034 Uiso 1 1 calc R U . . .
C19 C 1.0530(4) 0.3046(2) 0.5355(3) 0.0233(11) Uani 1 1 d . . . . .
C24 C 0.6329(5) 0.8334(3) 0.4506(5) 0.0414(15) Uani 1 1 d . . . . .
H24A H 0.6310 0.8477 0.3859 0.062 Uiso 1 1 calc R U . . .
H24B H 0.6985 0.8307 0.4749 0.062 Uiso 1 1 calc R U . . .
H24C H 0.5986 0.8598 0.4899 0.062 Uiso 1 1 calc R U . . .
C58 C 0.4293(4) 0.3324(3) -0.1525(3) 0.0307(12) Uani 1 1 d . . . . .
H58A H 0.4599 0.3697 -0.1566 0.046 Uiso 1 1 calc R U . . .
H58B H 0.3619 0.3363 -0.1689 0.046 Uiso 1 1 calc R U . . .
H58C H 0.4573 0.3058 -0.1963 0.046 Uiso 1 1 calc R U . . .
C16 C 1.1410(5) 0.1650(3) 0.4226(4) 0.0384(14) Uani 1 1 d . . . . .
H16A H 1.1081 0.1367 0.4595 0.058 Uiso 1 1 calc R U . . .
H16B H 1.2068 0.1677 0.4462 0.058 Uiso 1 1 calc R U . . .
H16C H 1.1386 0.1533 0.3564 0.058 Uiso 1 1 calc R U . . .
C94 C 0.5978(5) 0.5145(2) -0.0084(4) 0.0360(14) Uani 1 1 d . . . . .
H94A H 0.6305 0.5361 0.0423 0.054 Uiso 1 1 calc R U . . .
H94B H 0.5319 0.5089 0.0061 0.054 Uiso 1 1 calc R U . . .
H94C H 0.6008 0.5355 -0.0676 0.054 Uiso 1 1 calc R U . . .
C48 C 0.8910(4) 0.3932(3) -0.0082(4) 0.0327(12) Uani 1 1 d . . . . .
H48A H 0.9284 0.4225 0.0258 0.049 Uiso 1 1 calc R U . . .
H48B H 0.9003 0.3964 -0.0757 0.049 Uiso 1 1 calc R U . . .
H48C H 0.9110 0.3554 0.0140 0.049 Uiso 1 1 calc R U . . .
C73 C -0.1312(5) 0.8235(3) 0.0744(5) 0.0403(15) Uani 1 1 d . . . . .
H73A H -0.1938 0.8230 0.0421 0.060 Uiso 1 1 calc R U . . .
H73B H -0.0928 0.8533 0.0470 0.060 Uiso 1 1 calc R U . . .
H73C H -0.1374 0.8314 0.1413 0.060 Uiso 1 1 calc R U . . .
C76 C -0.1653(4) 0.6283(3) 0.1507(4) 0.0313(12) Uani 1 1 d . . . . .
H76A H -0.1372 0.5901 0.1524 0.047 Uiso 1 1 calc R U . . .
H76B H -0.2246 0.6275 0.1125 0.047 Uiso 1 1 calc R U . . .
H76C H -0.1775 0.6404 0.2148 0.047 Uiso 1 1 calc R U . . .
C35 C 0.2359(5) 0.5440(3) 0.3714(4) 0.0394(15) Uani 1 1 d . . . . .
H35A H 0.2815 0.5238 0.3331 0.047 Uiso 1 1 calc R U . . .
H35B H 0.1716 0.5306 0.3529 0.047 Uiso 1 1 calc R U . . .
C66 C 0.2922(4) 0.4857(2) -0.0701(4) 0.0336(13) Uani 1 1 d . . . . .
H66A H 0.2642 0.4868 -0.1344 0.050 Uiso 1 1 calc R U . . .
H66B H 0.2747 0.4499 -0.0400 0.050 Uiso 1 1 calc R U . . .
H66C H 0.3609 0.4880 -0.0716 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6744(4) 0.6453(3) 0.3443(4) 0.0319(12) Uani 1 1 d . . . . .
H30A H 0.6849 0.6610 0.2819 0.048 Uiso 1 1 calc R U . . .
H30B H 0.6497 0.6064 0.3377 0.048 Uiso 1 1 calc R U . . .
H30C H 0.7342 0.6446 0.3819 0.048 Uiso 1 1 calc R U . . .
B3 B 1.0147(5) 0.4975(4) 0.2211(4) 0.0397(16) Uani 1 1 d . . . . .
F5A F 0.0603(9) 0.5327(5) 0.7723(6) 0.058(2) Uani 0.3754 1 d D . P A 1
F5B F -0.019(3) 0.5240(16) 0.8071(17) 0.0806(15) Uani 0.1355 1 d D . P A 2
F5C F 0.0972(7) 0.5015(6) 0.7530(6) 0.0806(15) Uani 0.4891 1 d D . P A 3
C33 C 0.2227(5) 0.4790(3) 0.5164(5) 0.0412(15) Uani 1 1 d . . . . .
H33A H 0.2474 0.4468 0.4812 0.062 Uiso 1 1 calc R U . . .
H33B H 0.1538 0.4786 0.5106 0.062 Uiso 1 1 calc R U . . .
H33C H 0.2437 0.4757 0.5828 0.062 Uiso 1 1 calc R U . . .
F11 F 0.3928(6) 0.4663(4) 0.7037(5) 0.139(2) Uani 1 1 d . . . . .
F7 F -0.0722(8) 0.5382(5) 0.6995(7) 0.181(4) Uani 1 1 d . . . B 1
B4 B 0.5342(6) 0.5242(4) 0.2262(5) 0.052(2) Uani 1 1 d . . . . .
B2 B 0.0036(7) 0.4931(4) 0.7314(5) 0.058(2) Uani 1 1 d D . . . .
F10 F 0.5143(6) 0.5211(5) 0.6781(5) 0.139(2) Uani 1 1 d . . . . .
B1 B 0.4853(7) 0.4791(4) 0.7272(5) 0.053(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
P1 O13 1.470(4) . ?
P1 N2 1.717(4) . ?
P1 C19 1.834(5) . ?
P1 C12 1.840(5) . ?
P3 O14 1.473(4) . ?
P3 N6 1.721(4) . ?
P3 C57 1.832(6) . ?
P3 C51 1.842(5) . ?
P2 O15 1.479(4) . ?
P2 N3 1.712(4) . ?
P2 C70 1.837(5) . ?
P2 C77 1.839(5) . ?
P4 O12 1.476(4) . ?
P4 N7 1.717(4) . ?
P4 C27 1.834(5) . ?
P4 C22 1.836(5) . ?
O6 C72 1.436(7) . ?
O6 C77 1.452(6) . ?
O3 C29 1.419(7) . ?
O3 C23 1.431(7) . ?
O1 C17 1.421(7) . ?
O1 C12 1.463(6) . ?
O5 C23 1.431(7) . ?
O5 C22 1.446(6) . ?
O7 C70 1.446(6) . ?
O7 C75 1.446(6) . ?
O2 C14 1.438(6) . ?
O2 C19 1.462(6) . ?
O8 C75 1.417(7) . ?
O8 C72 1.429(7) . ?
O4 C29 1.440(6) . ?
O4 C27 1.450(6) . ?
O10 C53 1.433(7) . ?
O10 C51 1.452(6) . ?
O11 C57 1.446(6) . ?
O11 C56 1.449(6) . ?
O9 C56 1.427(7) . ?
O9 C53 1.432(7) . ?
N1 C9 1.302(7) . ?
N1 C10 1.471(7) . ?
N1 C5 1.510(7) . ?
F13 B3 1.412(9) . ?
F15 B3 1.356(7) . ?
F14 B3 1.421(9) . ?
O16 C17 1.420(7) . ?
O16 C14 1.429(7) . ?
N7 C31 1.353(7) . ?
N7 C37 1.484(7) . ?
N3 C60 1.349(7) . ?
N3 C61 1.493(7) . ?
F9 B1 1.349(8) . ?
F16 B3 1.363(8) . ?
F3 B4 1.326(9) . ?
N5 C41 1.305(7) . ?
N5 C94 1.468(7) . ?
N5 C42 1.507(7) . ?
N6 C41 1.344(7) . ?
N6 C44 1.499(7) . ?
N4 C60 1.306(7) . ?
N4 C95 1.465(7) . ?
N4 C65 1.514(7) . ?
N2 C9 1.341(7) . ?
N2 C8 1.498(7) . ?
F6 B2 1.354(9) . ?
F4 B4 1.358(10) . ?
N8 C31 1.292(7) . ?
N8 C32 1.456(7) . ?
N8 C34 1.517(7) . ?
C51 C50 1.506(7) . ?
C51 C52 1.535(7) . ?
F1 B4 1.436(10) . ?
C56 C52 1.506(7) . ?
C56 C55 1.509(8) . ?
C12 C11 1.493(7) . ?
C12 C13 1.533(7) . ?
F2 B4 1.383(10) . ?
C9 H9 0.9500 . ?
C5 C4 1.507(7) . ?
C5 C6 1.544(6) . ?
C5 C3 1.551(7) . ?
C74 C77 1.522(7) . ?
C74 C75 1.531(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C26 C29 1.518(7) . ?
C26 C22 1.531(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C14 C15 1.500(8) . ?
C14 C13 1.530(7) . ?
C61 C62 1.528(6) . ?
C61 C68 1.547(6) . ?
C61 H61 1.0000 . ?
F12 B1 1.387(11) . ?
C62 C63 1.523(6) . ?
C62 C64 1.538(8) . ?
C62 C65 1.548(7) . ?
C3 C2 1.524(8) . ?
C3 C1 1.528(6) . ?
C3 C8 1.532(7) . ?
C41 H41 0.9500 . ?
C23 C24 1.503(8) . ?
C23 C25 1.525(8) . ?
C31 H31 0.9500 . ?
C42 C47 1.516(8) . ?
C42 C46 1.539(6) . ?
C42 C43 1.551(7) . ?
C8 C7 1.528(6) . ?
C8 H8 1.0000 . ?
C38 C37 1.515(7) . ?
C38 C40 1.518(6) . ?
C38 C39 1.547(8) . ?
C38 C34 1.548(7) . ?
C43 C49 1.527(6) . ?
C43 C44 1.530(7) . ?
C43 C48 1.535(8) . ?
F8 B2 1.320(10) . ?
C37 C36 1.563(6) . ?
C37 H37 1.0000 . ?
C60 H60 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C25 C27 1.538(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C44 C45 1.527(6) . ?
C44 H44 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C68 C67 1.548(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C65 C66 1.513(7) . ?
C65 C67 1.533(6) . ?
C72 C73 1.519(8) . ?
C72 C71 1.524(7) . ?
C53 C54 1.498(8) . ?
C53 C59 1.528(7) . ?
C78 C77 1.511(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C71 C70 1.543(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C45 C46 1.548(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C28 C27 1.519(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C70 C69 1.515(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C17 C18 1.517(7) . ?
C17 C16 1.523(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C75 C76 1.508(8) . ?
C7 C6 1.551(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C29 C30 1.502(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C59 C57 1.540(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C20 C19 1.507(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C57 C58 1.513(6) . ?
C21 C22 1.507(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C34 C33 1.514(8) . ?
C34 C35 1.540(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36 C35 1.539(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C18 C19 1.545(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
F5A B2 1.342(11) . ?
F5B B2 1.352(14) . ?
F5C B2 1.365(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
F11 B1 1.374(12) . ?
F7 B2 1.559(14) . ?
F10 B1 1.289(12) . ?

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
O13 P1 N2 109.4(2) . . ?
O13 P1 C19 115.5(2) . . ?
N2 P1 C19 109.5(2) . . ?
O13 P1 C12 115.7(2) . . ?
N2 P1 C12 107.9(2) . . ?
C19 P1 C12 98.2(2) . . ?
O14 P3 N6 108.7(2) . . ?
O14 P3 C57 116.2(2) . . ?
N6 P3 C57 109.9(2) . . ?
O14 P3 C51 115.7(2) . . ?
N6 P3 C51 108.3(2) . . ?
C57 P3 C51 97.6(2) . . ?
O15 P2 N3 110.3(2) . . ?
O15 P2 C70 115.7(2) . . ?
N3 P2 C70 110.1(2) . . ?
O15 P2 C77 115.5(2) . . ?
N3 P2 C77 106.5(2) . . ?
C70 P2 C77 97.8(2) . . ?
O12 P4 N7 110.3(2) . . ?
O12 P4 C27 115.8(2) . . ?
N7 P4 C27 109.7(2) . . ?
O12 P4 C22 115.8(2) . . ?
N7 P4 C22 106.4(2) . . ?
C27 P4 C22 97.9(2) . . ?
C72 O6 C77 115.0(4) . . ?
C29 O3 C23 112.6(4) . . ?
C17 O1 C12 116.0(4) . . ?
C23 O5 C22 116.0(4) . . ?
C70 O7 C75 115.7(4) . . ?
C14 O2 C19 116.0(4) . . ?
C75 O8 C72 111.7(4) . . ?
C29 O4 C27 115.7(4) . . ?
C53 O10 C51 116.6(4) . . ?
C57 O11 C56 116.1(4) . . ?
C56 O9 C53 112.5(4) . . ?
C9 N1 C10 118.6(4) . . ?
C9 N1 C5 120.6(4) . . ?
C10 N1 C5 120.6(4) . . ?
C17 O16 C14 111.6(4) . . ?
C31 N7 C37 115.7(4) . . ?
C31 N7 P4 125.9(4) . . ?
C37 N7 P4 118.2(3) . . ?
C60 N3 C61 115.8(4) . . ?
C60 N3 P2 125.4(4) . . ?
C61 N3 P2 118.3(3) . . ?
C41 N5 C94 118.8(5) . . ?
C41 N5 C42 120.8(4) . . ?
C94 N5 C42 120.3(5) . . ?
C41 N6 C44 117.4(4) . . ?
C41 N6 P3 125.7(4) . . ?
C44 N6 P3 116.6(3) . . ?
C60 N4 C95 118.9(4) . . ?
C60 N4 C65 122.0(4) . . ?
C95 N4 C65 119.0(4) . . ?
C9 N2 C8 117.2(4) . . ?
C9 N2 P1 126.0(4) . . ?
C8 N2 P1 116.6(3) . . ?
C31 N8 C32 119.2(5) . . ?
C31 N8 C34 121.5(5) . . ?
C32 N8 C34 119.1(5) . . ?
O10 C51 C50 107.4(4) . . ?
O10 C51 C52 108.1(4) . . ?
C50 C51 C52 113.8(4) . . ?
O10 C51 P3 104.4(3) . . ?
C50 C51 P3 112.3(4) . . ?
C52 C51 P3 110.2(3) . . ?
O9 C56 O11 109.7(4) . . ?
O9 C56 C52 109.2(4) . . ?
O11 C56 C52 110.9(4) . . ?
O9 C56 C55 107.7(5) . . ?
O11 C56 C55 105.3(4) . . ?
C52 C56 C55 114.1(5) . . ?
O1 C12 C11 107.6(4) . . ?
O1 C12 C13 107.7(4) . . ?
C11 C12 C13 113.4(4) . . ?
O1 C12 P1 104.0(3) . . ?
C11 C12 P1 113.1(4) . . ?
C13 C12 P1 110.4(3) . . ?
N1 C9 N2 123.0(5) . . ?
N1 C9 H9 118.5 . . ?
N2 C9 H9 118.5 . . ?
C4 C5 N1 110.5(4) . . ?
C4 C5 C6 114.0(4) . . ?
N1 C5 C6 106.8(4) . . ?
C4 C5 C3 115.3(4) . . ?
N1 C5 C3 105.6(4) . . ?
C6 C5 C3 103.8(4) . . ?
C77 C74 C75 110.1(4) . . ?
C77 C74 H74A 109.6 . . ?
C75 C74 H74A 109.6 . . ?
C77 C74 H74B 109.6 . . ?
C75 C74 H74B 109.6 . . ?
H74A C74 H74B 108.2 . . ?
C29 C26 C22 110.6(4) . . ?
C29 C26 H26A 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C29 C26 H26B 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
O16 C14 O2 110.9(4) . . ?
O16 C14 C15 106.6(5) . . ?
O2 C14 C15 107.1(5) . . ?
O16 C14 C13 107.9(4) . . ?
O2 C14 C13 111.1(4) . . ?
C15 C14 C13 113.1(4) . . ?
N3 C61 C62 107.7(4) . . ?
N3 C61 C68 109.7(4) . . ?
C62 C61 C68 103.9(4) . . ?
N3 C61 H61 111.7 . . ?
C62 C61 H61 111.7 . . ?
C68 C61 H61 111.7 . . ?
C63 C62 C61 115.1(4) . . ?
C63 C62 C64 108.3(4) . . ?
C61 C62 C64 108.5(4) . . ?
C63 C62 C65 113.6(4) . . ?
C61 C62 C65 99.0(4) . . ?
C64 C62 C65 112.1(4) . . ?
C2 C3 C1 107.8(4) . . ?
C2 C3 C8 108.8(4) . . ?
C1 C3 C8 115.5(4) . . ?
C2 C3 C5 111.7(4) . . ?
C1 C3 C5 113.9(4) . . ?
C8 C3 C5 99.0(4) . . ?
N5 C41 N6 122.4(5) . . ?
N5 C41 H41 118.8 . . ?
N6 C41 H41 118.8 . . ?
O3 C23 O5 110.3(4) . . ?
O3 C23 C24 107.7(5) . . ?
O5 C23 C24 106.2(5) . . ?
O3 C23 C25 106.8(4) . . ?
O5 C23 C25 112.7(5) . . ?
C24 C23 C25 113.1(5) . . ?
N8 C31 N7 123.2(5) . . ?
N8 C31 H31 118.4 . . ?
N7 C31 H31 118.4 . . ?
N5 C42 C47 110.8(4) . . ?
N5 C42 C46 106.4(4) . . ?
C47 C42 C46 113.8(4) . . ?
N5 C42 C43 106.2(4) . . ?
C47 C42 C43 115.1(4) . . ?
C46 C42 C43 103.8(4) . . ?
N2 C8 C7 109.0(4) . . ?
N2 C8 C3 108.4(4) . . ?
C7 C8 C3 104.0(4) . . ?
N2 C8 H8 111.7 . . ?
C7 C8 H8 111.7 . . ?
C3 C8 H8 111.7 . . ?
C37 C38 C40 114.7(4) . . ?
C37 C38 C39 109.0(4) . . ?
C40 C38 C39 108.5(5) . . ?
C37 C38 C34 99.9(4) . . ?
C40 C38 C34 113.1(4) . . ?
C39 C38 C34 111.4(4) . . ?
C49 C43 C44 114.9(4) . . ?
C49 C43 C48 107.7(4) . . ?
C44 C43 C48 108.4(4) . . ?
C49 C43 C42 114.9(4) . . ?
C44 C43 C42 98.6(4) . . ?
C48 C43 C42 112.0(4) . . ?
N7 C37 C38 108.5(4) . . ?
N7 C37 C36 108.9(4) . . ?
C38 C37 C36 103.2(4) . . ?
N7 C37 H37 111.9 . . ?
C38 C37 H37 111.9 . . ?
C36 C37 H37 111.9 . . ?
N4 C60 N3 122.2(5) . . ?
N4 C60 H60 118.9 . . ?
N3 C60 H60 118.9 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 C25 C27 110.3(4) . . ?
C23 C25 H25A 109.6 . . ?
C27 C25 H25A 109.6 . . ?
C23 C25 H25B 109.6 . . ?
C27 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N6 C44 C45 108.5(4) . . ?
N6 C44 C43 108.5(4) . . ?
C45 C44 C43 104.6(4) . . ?
N6 C44 H44 111.7 . . ?
C45 C44 H44 111.7 . . ?
C43 C44 H44 111.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C68 C67 106.0(4) . . ?
C61 C68 H68A 110.5 . . ?
C67 C68 H68A 110.5 . . ?
C61 C68 H68B 110.5 . . ?
C67 C68 H68B 110.5 . . ?
H68A C68 H68B 108.7 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C66 C65 N4 110.0(4) . . ?
C66 C65 C67 114.8(4) . . ?
N4 C65 C67 105.6(4) . . ?
C66 C65 C62 115.2(4) . . ?
N4 C65 C62 107.0(4) . . ?
C67 C65 C62 103.4(4) . . ?
O8 C72 O6 110.7(4) . . ?
O8 C72 C73 107.3(5) . . ?
O6 C72 C73 105.4(5) . . ?
O8 C72 C71 107.8(5) . . ?
O6 C72 C71 112.6(5) . . ?
C73 C72 C71 113.0(5) . . ?
O9 C53 O10 110.5(4) . . ?
O9 C53 C54 108.0(5) . . ?
O10 C53 C54 106.1(4) . . ?
O9 C53 C59 107.2(4) . . ?
O10 C53 C59 111.5(5) . . ?
C54 C53 C59 113.5(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C72 C71 C70 110.3(4) . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71B 109.6 . . ?
C70 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C44 C45 C46 104.7(4) . . ?
C44 C45 H45A 110.8 . . ?
C46 C45 H45A 110.8 . . ?
C44 C45 H45B 110.8 . . ?
C46 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
C42 C46 C45 105.1(4) . . ?
C42 C46 H46A 110.7 . . ?
C45 C46 H46A 110.7 . . ?
C42 C46 H46B 110.7 . . ?
C45 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
O6 C77 C78 106.5(4) . . ?
O6 C77 C74 109.0(4) . . ?
C78 C77 C74 113.2(4) . . ?
O6 C77 P2 105.3(3) . . ?
C78 C77 P2 112.6(4) . . ?
C74 C77 P2 109.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C13 C12 110.7(4) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
O7 C70 C69 107.4(4) . . ?
O7 C70 C71 109.2(4) . . ?
C69 C70 C71 112.0(4) . . ?
O7 C70 P2 110.1(3) . . ?
C69 C70 P2 114.9(4) . . ?
C71 C70 P2 103.2(4) . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O16 C17 O1 111.4(4) . . ?
O16 C17 C18 107.6(5) . . ?
O1 C17 C18 112.9(5) . . ?
O16 C17 C16 106.9(5) . . ?
O1 C17 C16 105.6(5) . . ?
C18 C17 C16 112.4(5) . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O8 C75 O7 110.8(4) . . ?
O8 C75 C76 108.0(4) . . ?
O7 C75 C76 105.9(4) . . ?
O8 C75 C74 108.9(4) . . ?
O7 C75 C74 110.9(4) . . ?
C76 C75 C74 112.3(4) . . ?
C8 C7 C6 105.1(4) . . ?
C8 C7 H7A 110.7 . . ?
C6 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
C6 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O4 C27 C28 107.6(4) . . ?
O4 C27 C25 108.8(4) . . ?
C28 C27 C25 111.1(4) . . ?
O4 C27 P4 110.0(3) . . ?
C28 C27 P4 115.0(4) . . ?
C25 C27 P4 104.3(4) . . ?
C5 C6 C7 104.8(4) . . ?
C5 C6 H6A 110.8 . . ?
C7 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
C7 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
O3 C29 O4 110.5(4) . . ?
O3 C29 C30 107.1(5) . . ?
O4 C29 C30 106.6(4) . . ?
O3 C29 C26 108.3(4) . . ?
O4 C29 C26 111.3(4) . . ?
C30 C29 C26 113.0(4) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C56 C52 C51 110.8(4) . . ?
C56 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C56 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C95 H95A 109.5 . . ?
N4 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
N4 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C53 C59 C57 110.3(4) . . ?
C53 C59 H59A 109.6 . . ?
C57 C59 H59A 109.6 . . ?
C53 C59 H59B 109.6 . . ?
C57 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O11 C57 C58 107.2(4) . . ?
O11 C57 C59 109.6(4) . . ?
C58 C57 C59 112.6(4) . . ?
O11 C57 P3 109.9(3) . . ?
C58 C57 P3 113.9(4) . . ?
C59 C57 P3 103.7(4) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C33 C34 N8 110.3(5) . . ?
C33 C34 C35 115.5(5) . . ?
N8 C34 C35 104.5(5) . . ?
C33 C34 C38 115.4(5) . . ?
N8 C34 C38 106.8(4) . . ?
C35 C34 C38 103.5(4) . . ?
C65 C67 C68 103.5(4) . . ?
C65 C67 H67A 111.1 . . ?
C68 C67 H67A 111.1 . . ?
C65 C67 H67B 111.1 . . ?
C68 C67 H67B 111.1 . . ?
H67A C67 H67B 109.0 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C36 C37 106.1(4) . . ?
C35 C36 H36A 110.5 . . ?
C37 C36 H36A 110.5 . . ?
C35 C36 H36B 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
O5 C22 C21 106.6(4) . . ?
O5 C22 C26 108.9(4) . . ?
C21 C22 C26 113.2(4) . . ?
O5 C22 P4 104.8(3) . . ?
C21 C22 P4 113.5(4) . . ?
C26 C22 P4 109.4(3) . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C17 C18 C19 110.2(4) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
O2 C19 C20 107.0(4) . . ?
O2 C19 C18 108.2(4) . . ?
C20 C19 C18 113.1(4) . . ?
O2 C19 P1 109.7(3) . . ?
C20 C19 P1 114.6(4) . . ?
C18 C19 P1 104.2(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C94 H94A 109.5 . . ?
N5 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N5 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C36 C35 C34 104.0(4) . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
C34 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F15 B3 F16 112.8(6) . . ?
F15 B3 F13 108.9(6) . . ?
F16 B3 F13 108.6(5) . . ?
F15 B3 F14 108.4(5) . . ?
F16 B3 F14 107.7(6) . . ?
F13 B3 F14 110.5(5) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F3 B4 F4 112.5(5) . . ?
F3 B4 F2 111.1(7) . . ?
F4 B4 F2 117.0(8) . . ?
F3 B4 F1 106.7(7) . . ?
F4 B4 F1 104.8(7) . . ?
F2 B4 F1 103.6(5) . . ?
F8 B2 F5A 121.5(8) . . ?
F8 B2 F6 109.3(7) . . ?
F5A B2 F6 121.1(8) . . ?
F5B B2 F6 162.5(19) . . ?
F6 B2 F5C 95.5(8) . . ?
F8 B2 F7 114.0(9) . . ?
F5A B2 F7 92.8(10) . . ?
F6 B2 F7 92.1(7) . . ?
F10 B1 F9 125.2(9) . . ?
F10 B1 F11 111.4(8) . . ?
F9 B1 F11 108.6(7) . . ?
F10 B1 F12 101.0(8) . . ?
F9 B1 F12 105.5(7) . . ?
F11 B1 F12 102.2(9) . . ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_rm1704d
_database_code_depnum_ccdc_archive 'CCDC 1550611'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H41 N2 O6 P Rh, B F4, C H2 Cl2'
_chemical_formula_sum            'C27 H43 B Cl2 F4 N2 O6 P Rh'
_chemical_formula_weight         783.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_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                   8.4507(2)
_cell_length_b                   32.6387(6)
_cell_length_c                   12.2306(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.379(2)
_cell_angle_gamma                90
_cell_volume                     3345.50(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18380
_cell_measurement_theta_min      3.3210
_cell_measurement_theta_max      29.1960

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.782
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Agilent Supernova Dual Atlas w/ CCD detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29150
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             11751
_reflns_number_gt                11250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.971

_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHELL and Mercury'
_computing_publication_material  XCIF

_refine_special_details          
;
Refined as a 2-component inversion twin.

Structure was solved using direct methods to reveal non-H atoms.
Subsequent non-H atoms were located using a difference map and
refined anisotropically.
H-atoms were added at calculated positions using a riding model.

One of the BF4 counterions showed slight positional disorder. One 
of the fluorine atoms, F6, was modelled over two sites using 
PART commands and SADI restraints. The modelled atoms were 
refined anisotropically with their SOF being refined against FVAR
with subsequent refinement of the thermal parameters.

OMIT -3 50 command used to remove low angle (weak) reflections
from l.s. refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+1.5664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11751
_refine_ls_number_parameters     809
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Rh1 Rh 0.09501(4) 0.32892(2) 0.86752(3) 0.01856(9) Uani 1 1 d . . . . .
Rh2 Rh 0.58995(4) 0.67330(2) 0.34580(3) 0.02041(10) Uani 1 1 d . . . . .
P1 P 0.76058(16) 0.64470(4) 0.24633(10) 0.0174(3) Uani 1 1 d . . . . .
P2 P 0.26571(16) 0.35921(4) 0.77019(10) 0.0170(3) Uani 1 1 d . . . . .
Cl1 Cl 0.80549(19) 0.33815(5) 0.27290(12) 0.0433(4) Uani 1 1 d . . . . .
Cl3 Cl 0.3032(2) 0.65311(5) 0.73467(13) 0.0462(4) Uani 1 1 d . . . . .
Cl2 Cl 1.0477(3) 0.40147(6) 0.26563(19) 0.0677(6) Uani 1 1 d . . . . .
Cl4 Cl 0.5589(3) 0.59274(7) 0.75243(19) 0.0714(6) Uani 1 1 d . . . . .
O6 O 0.1164(4) 0.34648(9) 0.5709(3) 0.0220(8) Uani 1 1 d . . . . .
O3 O 0.2495(4) 0.33454(12) 1.0085(3) 0.0233(8) Uani 1 1 d . . . . .
O2 O -0.0550(4) 0.29530(11) 0.9520(3) 0.0245(8) Uani 1 1 d . . . . .
O7 O 0.7484(4) 0.66602(11) 0.4840(3) 0.0251(8) Uani 1 1 d . . . . .
O8 O 0.4394(5) 0.70545(11) 0.4343(3) 0.0299(9) Uani 1 1 d . . . . .
O4 O 0.5114(4) 0.34200(9) 0.6498(3) 0.0230(8) Uani 1 1 d . . . . .
F2 F 0.6092(4) 0.51535(12) 0.3482(3) 0.0455(10) Uani 1 1 d . . . . .
O10 O 0.6035(4) 0.65317(10) 0.0467(3) 0.0228(8) Uani 1 1 d . . . . .
O11 O 0.8237(4) 0.67061(11) -0.0434(3) 0.0264(8) Uani 1 1 d . . . . .
F5 F 0.1240(5) 0.48337(12) 0.8503(3) 0.0484(10) Uani 1 1 d . . . . .
O5 O 0.3424(4) 0.32970(12) 0.4858(3) 0.0278(8) Uani 1 1 d . . . . .
F3 F 0.7443(4) 0.46069(10) 0.4236(3) 0.0495(10) Uani 1 1 d . . . . .
O12 O 1.0010(4) 0.66247(10) 0.1205(3) 0.0237(8) Uani 1 1 d . . . . .
O1 O -0.1488(5) 0.31319(14) 0.6757(3) 0.0421(11) Uani 1 1 d . . . . .
N2 N 0.8826(5) 0.60838(11) 0.3203(3) 0.0195(9) Uani 1 1 d . . . . .
N4 N 0.4006(5) 0.43939(12) 0.9976(3) 0.0226(10) Uani 1 1 d . . . . .
F1 F 0.5297(5) 0.48263(13) 0.4957(3) 0.0594(11) Uani 1 1 d . . . . .
O9 O 0.3444(5) 0.68893(15) 0.1545(4) 0.0506(13) Uani 1 1 d . . . . .
N3 N 0.3798(5) 0.39718(12) 0.8422(3) 0.0188(9) Uani 1 1 d . . . . .
N1 N 0.9034(6) 0.56192(12) 0.4666(3) 0.0247(10) Uani 1 1 d . . . . .
F4 F 0.4981(5) 0.45231(11) 0.3310(3) 0.0661(12) Uani 1 1 d . . . . .
C17 C 0.7808(6) 0.70972(15) 0.1149(4) 0.0213(11) Uani 1 1 d . . . . .
H17A H 0.6976 0.7202 0.1577 0.026 Uiso 1 1 calc R U . . .
H17B H 0.8397 0.7335 0.0902 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8244(7) 0.60625(15) 0.0516(4) 0.0260(13) Uani 1 1 d . . . . .
H18A H 0.7811 0.5916 -0.0166 0.031 Uiso 1 1 calc R U . . .
H18B H 0.8917 0.5868 0.0993 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4423(7) 0.68129(19) 0.2245(5) 0.0308(14) Uani 1 1 d . . . . .
C15 C 0.8236(7) 0.58805(14) 0.4014(4) 0.0221(11) Uani 1 1 d . . . . .
H15 H 0.7158 0.5932 0.4117 0.026 Uiso 1 1 calc R U . . .
C33 C 0.5130(6) 0.30042(15) 0.8083(4) 0.0240(11) Uani 1 1 d . . . . .
H33A H 0.4467 0.2864 0.8568 0.036 Uiso 1 1 calc R U . . .
H33B H 0.5817 0.3204 0.8512 0.036 Uiso 1 1 calc R U . . .
H33C H 0.5793 0.2803 0.7758 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3002(6) 0.29251(14) 0.6459(4) 0.0213(11) Uani 1 1 d . . . . .
H35A H 0.3646 0.2692 0.6244 0.026 Uiso 1 1 calc R U . . .
H35B H 0.2177 0.2815 0.6885 0.026 Uiso 1 1 calc R U . . .
C34 C 0.4076(6) 0.32212(14) 0.7180(4) 0.0195(11) Uani 1 1 d . . . . .
F8A F 0.2099(7) 0.53984(12) 0.9501(4) 0.0848(18) Uani 1 1 d . . . . .
C12 C 0.6875(7) 0.62074(15) 0.1112(4) 0.0214(11) Uani 1 1 d . . . . .
C4 C 0.4729(8) 0.71573(16) 0.5349(5) 0.0302(13) Uani 1 1 d . . . . .
C29 C 0.2333(7) 0.31825(15) 1.1024(4) 0.0265(13) Uani 1 1 d . . . . .
C8 C 0.7022(7) 0.68623(15) 0.0149(4) 0.0241(12) Uani 1 1 d . . . . .
C51 C 0.3229(6) 0.41379(13) 0.9292(4) 0.0202(11) Uani 1 1 d . . . . .
H51 H 0.2181 0.4063 0.9418 0.024 Uiso 1 1 calc R U . . .
C48 C 0.5385(6) 0.41434(14) 0.8212(4) 0.0237(12) Uani 1 1 d . . . . .
H48 H 0.5881 0.3973 0.7667 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6074(8) 0.70484(17) 0.6054(5) 0.0338(14) Uani 1 1 d . . . . .
H3 H 0.6140 0.7148 0.6788 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4380(7) 0.35923(16) 0.5493(4) 0.0266(12) Uani 1 1 d . . . . .
C11 C 0.8960(6) 0.68208(14) 0.1884(4) 0.0208(11) Uani 1 1 d . . . . .
C41 C 0.1949(7) 0.38073(14) 0.6309(4) 0.0223(11) Uani 1 1 d . . . . .
C28 C -0.0260(7) 0.28320(15) 1.0506(5) 0.0260(12) Uani 1 1 d . . . . .
C2 C 0.7349(7) 0.68069(16) 0.5803(4) 0.0271(12) Uani 1 1 d . . . . .
C36 C 0.2204(7) 0.31379(15) 0.5434(4) 0.0258(12) Uani 1 1 d . . . . .
C49 C 0.6464(6) 0.41702(14) 0.9316(4) 0.0280(12) Uani 1 1 d . . . . .
C42 C 0.0655(7) 0.41303(15) 0.6379(4) 0.0274(13) Uani 1 1 d . . . . .
H42A H 0.1123 0.4371 0.6778 0.041 Uiso 1 1 calc R U . . .
H42B H -0.0186 0.4016 0.6770 0.041 Uiso 1 1 calc R U . . .
H42C H 0.0198 0.4211 0.5633 0.041 Uiso 1 1 calc R U . . .
F7 F 0.0964(7) 0.54788(13) 0.7840(4) 0.0972(18) Uani 1 1 d . . . . .
C10 C 1.0015(6) 0.70689(15) 0.2744(4) 0.0265(12) Uani 1 1 d . . . . .
H10A H 0.9348 0.7209 0.3227 0.040 Uiso 1 1 calc R U . . .
H10B H 1.0615 0.7272 0.2375 0.040 Uiso 1 1 calc R U . . .
H10C H 1.0762 0.6885 0.3185 0.040 Uiso 1 1 calc R U . . .
C37 C 0.1159(7) 0.28611(16) 0.4660(4) 0.0317(13) Uani 1 1 d . . . . .
H37A H 0.0307 0.2748 0.5042 0.048 Uiso 1 1 calc R U . . .
H37B H 0.1803 0.2637 0.4418 0.048 Uiso 1 1 calc R U . . .
H37C H 0.0688 0.3019 0.4018 0.048 Uiso 1 1 calc R U . . .
C25 C 1.1525(7) 0.62081(16) 0.4215(5) 0.0390(14) Uani 1 1 d . . . . .
H25A H 1.2569 0.6313 0.4054 0.047 Uiso 1 1 calc R U . . .
H25B H 1.0915 0.6437 0.4487 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3668(7) 0.3275(2) 1.1920(4) 0.0399(14) Uani 1 1 d . . . . .
H31A H 0.3432 0.3153 1.2613 0.060 Uiso 1 1 calc R U . . .
H31B H 0.3778 0.3573 1.2009 0.060 Uiso 1 1 calc R U . . .
H31C H 0.4665 0.3160 1.1723 0.060 Uiso 1 1 calc R U . . .
C52 C 0.3170(7) 0.45794(18) 1.0844(4) 0.0327(14) Uani 1 1 d . . . . .
H52A H 0.3765 0.4522 1.1569 0.049 Uiso 1 1 calc R U . . .
H52B H 0.2095 0.4463 1.0806 0.049 Uiso 1 1 calc R U . . .
H52C H 0.3094 0.4876 1.0732 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5661(7) 0.58757(15) 0.1218(4) 0.0303(13) Uani 1 1 d . . . . .
H13A H 0.6173 0.5648 0.1649 0.046 Uiso 1 1 calc R U . . .
H13B H 0.5227 0.5778 0.0483 0.046 Uiso 1 1 calc R U . . .
H13C H 0.4795 0.5986 0.1592 0.046 Uiso 1 1 calc R U . . .
C26 C 1.0588(6) 0.60143(15) 0.3173(5) 0.0266(12) Uani 1 1 d . . . . .
H26 H 1.0944 0.6125 0.2482 0.032 Uiso 1 1 calc R U . . .
C45 C 0.6575(7) 0.37870(15) 1.0036(5) 0.0339(13) Uani 1 1 d . . . . .
H45A H 0.7292 0.3839 1.0717 0.051 Uiso 1 1 calc R U . . .
H45B H 0.6992 0.3559 0.9636 0.051 Uiso 1 1 calc R U . . .
H45C H 0.5512 0.3716 1.0217 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5940(7) 0.71259(16) -0.0639(4) 0.0299(13) Uani 1 1 d . . . . .
H9A H 0.5086 0.7239 -0.0257 0.045 Uiso 1 1 calc R U . . .
H9B H 0.5473 0.6959 -0.1265 0.045 Uiso 1 1 calc R U . . .
H9C H 0.6558 0.7351 -0.0905 0.045 Uiso 1 1 calc R U . . .
C6 C 1.0581(8) 0.63124(18) -0.0420(5) 0.0375(15) Uani 1 1 d . . . . .
H6A H 1.1305 0.6119 0.0003 0.056 Uiso 1 1 calc R U . . .
H6B H 1.1170 0.6561 -0.0568 0.056 Uiso 1 1 calc R U . . .
H6C H 1.0136 0.6186 -0.1119 0.056 Uiso 1 1 calc R U . . .
C100 C 0.8966(9) 0.3819(2) 0.3368(5) 0.0458(16) Uani 1 1 d . . . . .
H10D H 0.8147 0.4034 0.3410 0.055 Uiso 1 1 calc R U . . .
H10E H 0.9427 0.3750 0.4130 0.055 Uiso 1 1 calc R U . . .
C50 C 0.5665(7) 0.45377(16) 0.9826(4) 0.0276(12) Uani 1 1 d . . . . .
C5 C 0.3502(10) 0.7432(2) 0.5769(6) 0.0499(19) Uani 1 1 d . . . . .
H5A H 0.3623 0.7422 0.6576 0.075 Uiso 1 1 calc R U . . .
H5B H 0.2429 0.7340 0.5472 0.075 Uiso 1 1 calc R U . . .
H5C H 0.3657 0.7715 0.5531 0.075 Uiso 1 1 calc R U . . .
C30 C 0.1094(7) 0.29332(17) 1.1239(4) 0.0285(13) Uani 1 1 d . . . . .
H30 H 0.1166 0.2818 1.1957 0.034 Uiso 1 1 calc R U . . .
B1 B 0.5954(9) 0.4775(2) 0.4009(6) 0.0331(16) Uani 1 1 d . . . . .
C22 C 1.0748(7) 0.55071(16) 0.4539(5) 0.0292(13) Uani 1 1 d . . . . .
C16 C 0.8284(8) 0.54616(18) 0.5614(5) 0.0349(14) Uani 1 1 d . . . . .
H16A H 0.8265 0.5162 0.5593 0.052 Uiso 1 1 calc R U . . .
H16B H 0.7191 0.5566 0.5573 0.052 Uiso 1 1 calc R U . . .
H16C H 0.8902 0.5553 0.6304 0.052 Uiso 1 1 calc R U . . .
C40 C 0.3301(7) 0.39494(15) 0.5712(4) 0.0261(13) Uani 1 1 d . . . . .
H40A H 0.3934 0.4159 0.6161 0.031 Uiso 1 1 calc R U . . .
H40B H 0.2864 0.4077 0.5003 0.031 Uiso 1 1 calc R U . . .
C47 C 0.8185(6) 0.42790(17) 0.9095(5) 0.0409(14) Uani 1 1 d . . . . .
H47A H 0.8157 0.4525 0.8634 0.061 Uiso 1 1 calc R U . . .
H47B H 0.8630 0.4050 0.8714 0.061 Uiso 1 1 calc R U . . .
H47C H 0.8854 0.4330 0.9797 0.061 Uiso 1 1 calc R U . . .
C21 C 1.0899(6) 0.55515(14) 0.3297(5) 0.0297(12) Uani 1 1 d . . . . .
C32 C -0.0514(7) 0.32135(16) 0.7450(5) 0.0256(13) Uani 1 1 d . . . . .
C27 C -0.1527(9) 0.2559(2) 1.0884(5) 0.0430(16) Uani 1 1 d . . . . .
H27A H -0.1176 0.2464 1.1637 0.064 Uiso 1 1 calc R U . . .
H27B H -0.1702 0.2322 1.0391 0.064 Uiso 1 1 calc R U . . .
H27C H -0.2524 0.2713 1.0871 0.064 Uiso 1 1 calc R U . . .
C1 C 0.8693(7) 0.6708(2) 0.6672(4) 0.0432(15) Uani 1 1 d . . . . .
H1A H 0.8404 0.6784 0.7395 0.065 Uiso 1 1 calc R U . . .
H1B H 0.9645 0.6861 0.6532 0.065 Uiso 1 1 calc R U . . .
H1C H 0.8916 0.6413 0.6661 0.065 Uiso 1 1 calc R U . . .
C43 C 0.5175(7) 0.45937(14) 0.7827(5) 0.0315(13) Uani 1 1 d . . . . .
H43A H 0.4087 0.4639 0.7440 0.038 Uiso 1 1 calc R U . . .
H43B H 0.5960 0.4665 0.7322 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5458(7) 0.48545(14) 0.8890(5) 0.0342(13) Uani 1 1 d . . . . .
H44A H 0.6428 0.5025 0.8898 0.041 Uiso 1 1 calc R U . . .
H44B H 0.4534 0.5035 0.8955 0.041 Uiso 1 1 calc R U . . .
C23 C 1.1155(7) 0.50889(15) 0.5040(5) 0.0403(14) Uani 1 1 d . . . . .
H23A H 1.2262 0.5020 0.4956 0.060 Uiso 1 1 calc R U . . .
H23B H 1.0439 0.4883 0.4662 0.060 Uiso 1 1 calc R U . . .
H23C H 1.1026 0.5094 0.5825 0.060 Uiso 1 1 calc R U . . .
C20 C 0.9803(7) 0.52699(14) 0.2568(5) 0.0319(13) Uani 1 1 d . . . . .
H20A H 0.8699 0.5315 0.2704 0.048 Uiso 1 1 calc R U . . .
H20B H 1.0102 0.4984 0.2735 0.048 Uiso 1 1 calc R U . . .
H20C H 0.9898 0.5328 0.1793 0.048 Uiso 1 1 calc R U . . .
C19 C 1.2610(7) 0.54706(17) 0.3056(6) 0.0477(16) Uani 1 1 d . . . . .
H19A H 1.3349 0.5650 0.3517 0.071 Uiso 1 1 calc R U . . .
H19B H 1.2683 0.5527 0.2277 0.071 Uiso 1 1 calc R U . . .
H19C H 1.2889 0.5184 0.3219 0.071 Uiso 1 1 calc R U . . .
C46 C 0.6520(7) 0.46974(16) 1.0900(5) 0.0383(13) Uani 1 1 d . . . . .
H46A H 0.7591 0.4790 1.0789 0.057 Uiso 1 1 calc R U . . .
H46B H 0.6604 0.4479 1.1453 0.057 Uiso 1 1 calc R U . . .
H46C H 0.5920 0.4928 1.1155 0.057 Uiso 1 1 calc R U . . .
C38 C 0.5714(8) 0.37121(17) 0.4857(5) 0.0369(15) Uani 1 1 d . . . . .
H38A H 0.5270 0.3834 0.4151 0.055 Uiso 1 1 calc R U . . .
H38B H 0.6339 0.3469 0.4721 0.055 Uiso 1 1 calc R U . . .
H38C H 0.6406 0.3912 0.5283 0.055 Uiso 1 1 calc R U . . .
C24 C 1.1755(7) 0.58602(16) 0.5074(5) 0.0419(15) Uani 1 1 d . . . . .
H24A H 1.2892 0.5781 0.5226 0.050 Uiso 1 1 calc R U . . .
H24B H 1.1376 0.5945 0.5773 0.050 Uiso 1 1 calc R U . . .
C7 C 0.9258(7) 0.64216(16) 0.0227(4) 0.0287(13) Uani 1 1 d . . . . .
C101 C 0.3943(9) 0.6116(2) 0.8101(5) 0.0473(17) Uani 1 1 d . . . . .
H10F H 0.4292 0.6204 0.8868 0.057 Uiso 1 1 calc R U . . .
H10G H 0.3152 0.5893 0.8125 0.057 Uiso 1 1 calc R U . . .
F6A F -0.0288(12) 0.5241(3) 0.9384(9) 0.074(3) Uani 0.5727 1 d D . P A 1
F6B F -0.0724(12) 0.5287(4) 0.8642(15) 0.087(6) Uani 0.4273 1 d D . P A 2
B2 B 0.0882(10) 0.5237(2) 0.8714(6) 0.0411(18) Uani 1 1 d 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
Rh1 C32 1.833(6) . ?
Rh1 O3 2.033(3) . ?
Rh1 O2 2.053(4) . ?
Rh1 P2 2.2174(13) . ?
Rh2 C14 1.831(6) . ?
Rh2 O7 2.031(3) . ?
Rh2 O8 2.060(4) . ?
Rh2 P1 2.2095(13) . ?
P1 N2 1.746(4) . ?
P1 C12 1.860(5) . ?
P1 C11 1.873(5) . ?
P2 N3 1.739(4) . ?
P2 C41 1.869(5) . ?
P2 C34 1.873(5) . ?
Cl1 C100 1.758(7) . ?
Cl3 C101 1.761(7) . ?
Cl2 C100 1.754(7) . ?
Cl4 C101 1.750(7) . ?
O6 C36 1.449(6) . ?
O6 C41 1.450(6) . ?
O3 C29 1.288(6) . ?
O2 C28 1.263(6) . ?
O7 C2 1.290(6) . ?
O8 C4 1.272(7) . ?
O4 C39 1.420(6) . ?
O4 C34 1.440(6) . ?
F2 B1 1.406(8) . ?
O10 C8 1.447(6) . ?
O10 C12 1.450(6) . ?
O11 C8 1.417(6) . ?
O11 C7 1.442(6) . ?
F5 B2 1.383(8) . ?
O5 C36 1.420(6) . ?
O5 C39 1.423(7) . ?
F3 B1 1.367(8) . ?
O12 C11 1.441(6) . ?
O12 C7 1.442(6) . ?
O1 C32 1.134(7) . ?
N2 C15 1.341(6) . ?
N2 C26 1.511(7) . ?
N4 C51 1.299(6) . ?
N4 C52 1.479(7) . ?
N4 C50 1.511(7) . ?
F1 B1 1.359(8) . ?
O9 C14 1.139(7) . ?
N3 C51 1.337(6) . ?
N3 C48 1.506(7) . ?
N1 C15 1.296(7) . ?
N1 C16 1.483(7) . ?
N1 C22 1.522(7) . ?
F4 B1 1.380(8) . ?
C17 C8 1.522(7) . ?
C17 C11 1.532(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C12 1.520(8) . ?
C18 C7 1.520(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C15 H15 0.9500 . ?
C33 C34 1.504(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C36 1.514(7) . ?
C35 C34 1.527(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
F8A B2 1.417(9) . ?
C12 C13 1.509(7) . ?
C4 C3 1.381(9) . ?
C4 C5 1.511(8) . ?
C29 C30 1.378(8) . ?
C29 C31 1.499(8) . ?
C8 C9 1.510(7) . ?
C51 H51 0.9500 . ?
C48 C49 1.532(7) . ?
C48 C43 1.546(7) . ?
C48 H48 1.0000 . ?
C3 C2 1.400(8) . ?
C3 H3 0.9500 . ?
C39 C38 1.502(8) . ?
C39 C40 1.524(8) . ?
C11 C10 1.522(7) . ?
C41 C40 1.506(8) . ?
C41 C42 1.529(7) . ?
C28 C30 1.399(8) . ?
C28 C27 1.510(8) . ?
C2 C1 1.488(8) . ?
C36 C37 1.509(7) . ?
C49 C45 1.525(7) . ?
C49 C50 1.547(7) . ?
C49 C47 1.554(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
F7 B2 1.338(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C25 C24 1.542(7) . ?
C25 C26 1.547(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 C21 1.537(7) . ?
C26 H26 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 C7 1.493(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C50 C46 1.508(7) . ?
C50 C44 1.536(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C30 H30 0.9500 . ?
C22 C23 1.517(7) . ?
C22 C24 1.529(8) . ?
C22 C21 1.548(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C21 C20 1.511(7) . ?
C21 C19 1.535(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C43 C44 1.547(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
F6A B2 1.363(10) . ?
F6B B2 1.358(12) . ?

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
C32 Rh1 O3 176.3(2) . . ?
C32 Rh1 O2 86.8(2) . . ?
O3 Rh1 O2 89.55(14) . . ?
C32 Rh1 P2 92.22(17) . . ?
O3 Rh1 P2 91.37(10) . . ?
O2 Rh1 P2 174.17(11) . . ?
C14 Rh2 O7 177.6(2) . . ?
C14 Rh2 O8 87.2(2) . . ?
O7 Rh2 O8 90.45(15) . . ?
C14 Rh2 P1 92.23(18) . . ?
O7 Rh2 P1 90.11(11) . . ?
O8 Rh2 P1 174.37(11) . . ?
N2 P1 C12 106.4(2) . . ?
N2 P1 C11 106.8(2) . . ?
C12 P1 C11 95.0(2) . . ?
N2 P1 Rh2 112.66(14) . . ?
C12 P1 Rh2 120.07(18) . . ?
C11 P1 Rh2 113.99(15) . . ?
N3 P2 C41 106.6(2) . . ?
N3 P2 C34 107.2(2) . . ?
C41 P2 C34 94.4(2) . . ?
N3 P2 Rh1 113.73(15) . . ?
C41 P2 Rh1 120.19(19) . . ?
C34 P2 Rh1 112.58(15) . . ?
C36 O6 C41 115.7(4) . . ?
C29 O3 Rh1 126.1(4) . . ?
C28 O2 Rh1 126.2(4) . . ?
C2 O7 Rh2 126.2(3) . . ?
C4 O8 Rh2 124.5(4) . . ?
C39 O4 C34 116.7(4) . . ?
C8 O10 C12 115.6(4) . . ?
C8 O11 C7 111.7(4) . . ?
C36 O5 C39 112.0(4) . . ?
C11 O12 C7 116.3(4) . . ?
C15 N2 C26 113.9(4) . . ?
C15 N2 P1 117.9(4) . . ?
C26 N2 P1 127.4(3) . . ?
C51 N4 C52 118.5(5) . . ?
C51 N4 C50 121.5(4) . . ?
C52 N4 C50 119.7(4) . . ?
C51 N3 C48 113.9(4) . . ?
C51 N3 P2 117.3(4) . . ?
C48 N3 P2 128.8(3) . . ?
C15 N1 C16 118.0(5) . . ?
C15 N1 C22 121.5(4) . . ?
C16 N1 C22 120.3(4) . . ?
C8 C17 C11 110.7(4) . . ?
C8 C17 H17A 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C12 C18 C7 111.0(4) . . ?
C12 C18 H18A 109.4 . . ?
C7 C18 H18A 109.4 . . ?
C12 C18 H18B 109.4 . . ?
C7 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O9 C14 Rh2 173.7(6) . . ?
N1 C15 N2 124.5(5) . . ?
N1 C15 H15 117.7 . . ?
N2 C15 H15 117.7 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C35 C34 110.9(4) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
O4 C34 C33 106.9(4) . . ?
O4 C34 C35 108.2(4) . . ?
C33 C34 C35 112.2(4) . . ?
O4 C34 P2 111.7(3) . . ?
C33 C34 P2 113.5(3) . . ?
C35 C34 P2 104.3(3) . . ?
O10 C12 C13 106.2(4) . . ?
O10 C12 C18 108.4(4) . . ?
C13 C12 C18 112.7(4) . . ?
O10 C12 P1 105.1(3) . . ?
C13 C12 P1 112.1(4) . . ?
C18 C12 P1 111.7(4) . . ?
O8 C4 C3 126.8(5) . . ?
O8 C4 C5 114.1(6) . . ?
C3 C4 C5 119.1(6) . . ?
O3 C29 C30 125.7(5) . . ?
O3 C29 C31 114.4(5) . . ?
C30 C29 C31 119.9(5) . . ?
O11 C8 O10 110.3(4) . . ?
O11 C8 C9 107.6(4) . . ?
O10 C8 C9 105.9(4) . . ?
O11 C8 C17 108.4(4) . . ?
O10 C8 C17 111.5(4) . . ?
C9 C8 C17 113.1(4) . . ?
N4 C51 N3 124.7(5) . . ?
N4 C51 H51 117.7 . . ?
N3 C51 H51 117.7 . . ?
N3 C48 C49 108.2(4) . . ?
N3 C48 C43 109.6(4) . . ?
C49 C48 C43 104.3(4) . . ?
N3 C48 H48 111.5 . . ?
C49 C48 H48 111.5 . . ?
C43 C48 H48 111.5 . . ?
C4 C3 C2 127.0(5) . . ?
C4 C3 H3 116.5 . . ?
C2 C3 H3 116.5 . . ?
O4 C39 O5 111.0(4) . . ?
O4 C39 C38 106.1(5) . . ?
O5 C39 C38 107.7(4) . . ?
O4 C39 C40 110.9(4) . . ?
O5 C39 C40 107.7(5) . . ?
C38 C39 C40 113.4(4) . . ?
O12 C11 C10 106.5(4) . . ?
O12 C11 C17 108.4(4) . . ?
C10 C11 C17 111.4(4) . . ?
O12 C11 P1 112.3(3) . . ?
C10 C11 P1 114.7(4) . . ?
C17 C11 P1 103.5(3) . . ?
O6 C41 C40 108.6(4) . . ?
O6 C41 C42 106.0(4) . . ?
C40 C41 C42 114.0(4) . . ?
O6 C41 P2 104.1(3) . . ?
C40 C41 P2 112.6(4) . . ?
C42 C41 P2 110.8(4) . . ?
O2 C28 C30 125.5(5) . . ?
O2 C28 C27 114.8(5) . . ?
C30 C28 C27 119.8(5) . . ?
O7 C2 C3 124.7(5) . . ?
O7 C2 C1 115.0(5) . . ?
C3 C2 C1 120.3(5) . . ?
O5 C36 O6 110.3(4) . . ?
O5 C36 C37 108.1(4) . . ?
O6 C36 C37 105.2(4) . . ?
O5 C36 C35 107.7(5) . . ?
O6 C36 C35 111.4(4) . . ?
C37 C36 C35 114.1(4) . . ?
C45 C49 C48 116.6(4) . . ?
C45 C49 C50 113.6(5) . . ?
C48 C49 C50 99.1(4) . . ?
C45 C49 C47 107.4(5) . . ?
C48 C49 C47 108.9(4) . . ?
C50 C49 C47 111.1(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C25 C26 105.5(4) . . ?
C24 C25 H25A 110.6 . . ?
C26 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
C26 C25 H25B 110.6 . . ?
H25A C25 H25B 108.8 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C26 C21 107.6(4) . . ?
N2 C26 C25 108.7(4) . . ?
C21 C26 C25 104.9(4) . . ?
N2 C26 H26 111.8 . . ?
C21 C26 H26 111.8 . . ?
C25 C26 H26 111.8 . . ?
C49 C45 H45A 109.5 . . ?
C49 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C49 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Cl2 C100 Cl1 112.3(4) . . ?
Cl2 C100 H10D 109.1 . . ?
Cl1 C100 H10D 109.1 . . ?
Cl2 C100 H10E 109.1 . . ?
Cl1 C100 H10E 109.1 . . ?
H10D C100 H10E 107.9 . . ?
C46 C50 N4 110.5(4) . . ?
C46 C50 C44 114.3(4) . . ?
N4 C50 C44 106.3(4) . . ?
C46 C50 C49 115.7(5) . . ?
N4 C50 C49 105.5(4) . . ?
C44 C50 C49 103.6(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C29 C30 C28 126.6(5) . . ?
C29 C30 H30 116.7 . . ?
C28 C30 H30 116.7 . . ?
F1 B1 F3 110.0(6) . . ?
F1 B1 F4 109.1(6) . . ?
F3 B1 F4 110.3(5) . . ?
F1 B1 F2 110.5(5) . . ?
F3 B1 F2 108.5(5) . . ?
F4 B1 F2 108.5(5) . . ?
C23 C22 N1 110.1(4) . . ?
C23 C22 C24 114.9(5) . . ?
N1 C22 C24 105.1(4) . . ?
C23 C22 C21 116.0(5) . . ?
N1 C22 C21 106.1(4) . . ?
C24 C22 C21 103.8(4) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C41 C40 C39 111.0(4) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C49 C47 H47A 109.5 . . ?
C49 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C49 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C20 C21 C19 107.6(5) . . ?
C20 C21 C26 117.1(4) . . ?
C19 C21 C26 107.7(4) . . ?
C20 C21 C22 113.6(4) . . ?
C19 C21 C22 111.7(5) . . ?
C26 C21 C22 98.9(4) . . ?
O1 C32 Rh1 172.2(5) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C48 C43 C44 105.5(4) . . ?
C48 C43 H43A 110.6 . . ?
C44 C43 H43A 110.6 . . ?
C48 C43 H43B 110.6 . . ?
C44 C43 H43B 110.6 . . ?
H43A C43 H43B 108.8 . . ?
C50 C44 C43 104.3(4) . . ?
C50 C44 H44A 110.9 . . ?
C43 C44 H44A 110.9 . . ?
C50 C44 H44B 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C19 H19A 109.5 . . ?
C21 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C21 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C50 C46 H46A 109.5 . . ?
C50 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C50 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C22 C24 C25 104.4(5) . . ?
C22 C24 H24A 110.9 . . ?
C25 C24 H24A 110.9 . . ?
C22 C24 H24B 110.9 . . ?
C25 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
O11 C7 O12 109.7(4) . . ?
O11 C7 C6 107.0(4) . . ?
O12 C7 C6 105.6(5) . . ?
O11 C7 C18 108.2(5) . . ?
O12 C7 C18 111.2(4) . . ?
C6 C7 C18 115.0(5) . . ?
Cl4 C101 Cl3 112.1(3) . . ?
Cl4 C101 H10F 109.2 . . ?
Cl3 C101 H10F 109.2 . . ?
Cl4 C101 H10G 109.2 . . ?
Cl3 C101 H10G 109.2 . . ?
H10F C101 H10G 107.9 . . ?
F7 B2 F6B 91.8(8) . . ?
F7 B2 F6A 126.3(8) . . ?
F7 B2 F5 112.1(6) . . ?
F6B B2 F5 110.0(8) . . ?
F6A B2 F5 108.3(7) . . ?
F7 B2 F8A 102.5(6) . . ?
F6B B2 F8A 129.2(10) . . ?
F6A B2 F8A 96.2(7) . . ?
F5 B2 F8A 108.9(6) . . ?

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-3

