# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
# 
#######################################################################

data_p212121
_database_code_depnum_ccdc_archive 'CCDC 1540277'
_audit_update_record             
;
2017-03-26 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_audit_creation_date             2017-03-17
_chemical_formula_sum            'C50 H46 B Br P4'
_chemical_formula_weight         861.470
_refine_ls_R_factor_all          0.040
_cell_length_a                   10.306(2)
_cell_length_b                   13.535(3)
_cell_length_c                   30.934(6)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4315.0(15)
_cell_formula_units_Z            4
_symmetry_int_tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  P_2ac_2ab

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Br ? ?
P ? ?
C ? ?
H ? ?
B ? ?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Br01 Br 0.9544(0) 0.8398(0) 0.6249(0) 1.000 4 a ? d Uani 0.03526(11)
P002 P 0.6446(1) 0.5871(1) 0.6105(0) 1.000 4 a ? d Uani 0.02138(17)
P003 P 0.7260(1) 0.3589(1) 0.5953(0) 1.000 4 a ? d Uani 0.02260(18)
P004 P 0.6011(1) 0.2850(1) 0.5107(0) 1.000 4 a ? d Uani 0.02536(19)
P005 P 0.7248(1) 0.5905(1) 0.706() 1.000 4 a ? d Uani 0.0291(2)
C006 C 0.5296(3) 0.7692(2) 0.6238(1) 1.000 4 a ? d Uani 0.0279(7)
H006 H 0.6134 0.7952 0.6180 1.000 4 a ? calc Uiso 0.03300
C007 C 0.5087(3) 0.6670(2) 0.6223(1) 1.000 4 a ? d Uani 0.0234(6)
C008 C 0.6984(3) 0.6260(2) 0.5574(1) 1.000 4 a ? d Uani 0.0235(7)
C009 C 0.2840(4) 0.6937(3) 0.6399(1) 1.000 4 a ? d Uani 0.0294(8)
H009 H 0.1996 0.6680 0.6450 1.000 4 a ? calc Uiso 0.03500
C00A C 0.7693(3) 0.6197(2) 0.6490(1) 1.000 4 a ? d Uani 0.0225(7)
H00A H 0.7873 0.6913 0.6466 1.000 4 a ? calc Uiso 0.02700
H00B H 0.8500 0.5839 0.6415 1.000 4 a ? calc Uiso 0.02700
C00B C 0.5808(4) 0.2118(3) 0.6361(1) 1.000 4 a ? d Uani 0.0293(8)
H00C H 0.5157 0.2604 0.6405 1.000 4 a ? calc Uiso 0.03500
C00C C 0.7453(3) 0.3433(3) 0.5374(1) 1.000 4 a ? d Uani 0.0245(7)
H00D H 0.8226 0.3018 0.5319 1.000 4 a ? calc Uiso 0.02900
H00E H 0.7610 0.4087 0.5241 1.000 4 a ? calc Uiso 0.02900
C00D C 0.4279(3) 0.8322(3) 0.6338(1) 1.000 4 a ? d Uani 0.0293(8)
H00F H 0.4422 0.9015 0.6350 1.000 4 a ? calc Uiso 0.03500
C00E C 0.6464(4) 0.7063(3) 0.7241(1) 1.000 4 a ? d Uani 0.0280(7)
C00F C 1.0292(4) 0.4021(3) 0.6772(1) 1.000 4 a ? d Uani 0.0322(8)
H00G H 1.0501 0.3854 0.7062 1.000 4 a ? calc Uiso 0.03900
C00G C 0.6284(3) 0.1520(3) 0.5174(1) 1.000 4 a ? d Uani 0.0255(7)
C00H C 0.5219(4) 0.6993(3) 0.7402(1) 1.000 4 a 1 d Uani 0.0356(9)
H00H H 0.4795 0.6370 0.7408 1.000 4 a ? calc Uiso 0.04300
C00I C 0.8179(4) 0.6702(3) 0.5505(1) 1.000 4 a ? d Uani 0.0304(8)
H00I H 0.8776 0.6781 0.5737 1.000 4 a ? calc Uiso 0.03700
C00J C 0.3858(3) 0.6301(3) 0.6305(1) 1.000 4 a ? d Uani 0.0272(7)
H00J H 0.3711 0.5608 0.6296 1.000 4 a ? calc Uiso 0.03300
C00K C 0.5218(4) 0.0982(3) 0.5320(1) 1.000 4 a ? d Uani 0.0278(7)
H00K H 0.4434 0.1315 0.5389 1.000 4 a ? calc Uiso 0.03300
C00L C 0.3051(4) 0.7943(3) 0.6420(1) 1.000 4 a ? d Uani 0.0291(8)
H00L H 0.2357 0.8376 0.6490 1.000 4 a ? calc Uiso 0.03500
C00M C 0.6464(4) 0.3097(3) 0.4541(1) 1.000 4 a ? d Uani 0.0278(7)
C00N C 0.9131(4) 0.3694(3) 0.6590(1) 1.000 4 a ? d Uani 0.0290(8)
H00N H 0.8542 0.3312 0.6757 1.000 4 a ? calc Uiso 0.03500
C00O C 0.6964(4) 0.2367(3) 0.6163(1) 1.000 4 a ? d Uani 0.0260(7)
C00P C 0.7495(4) 0.0000(3) 0.5129(1) 1.000 4 a ? d Uani 0.0384(9)
H00P H 0.8280 -0.0338 0.5066 1.000 4 a ? calc Uiso 0.04600
C00Q C 0.6431(5) -0.0525(3) 0.5264(1) 1.000 4 a ? d Uani 0.0402(10)
H00Q H 0.6477 -0.1224 0.5288 1.000 4 a ? calc Uiso 0.04800
C00R C 0.8837(3) 0.3932(2) 0.6161(1) 1.000 4 a ? d Uani 0.0239(7)
C00S C 0.7435(4) 0.1023(3) 0.5083(1) 1.000 4 a ? d Uani 0.0304(8)
H00S H 0.8178 0.1381 0.4990 1.000 4 a ? calc Uiso 0.03700
C00T C 1.1137(4) 0.4586(3) 0.6531(1) 1.000 4 a ? d Uani 0.0345(9)
H00T H 1.1918 0.4819 0.6658 1.000 4 a ? calc Uiso 0.04100
C00U C 0.7271(4) 0.2702(3) 0.3828(1) 1.000 4 a ? d Uani 0.0373(9)
H00U H 0.7646 0.2237 0.3635 1.000 4 a ? calc Uiso 0.04500
C00V C 0.8886(4) 0.6012(3) 0.7305(1) 1.000 4 a ? d Uani 0.0334(9)
C00W C 0.7917(4) 0.1650(3) 0.6093(1) 1.000 4 a ? d Uani 0.0293(7)
H00W H 0.8711 0.1827 0.5957 1.000 4 a ? calc Uiso 0.03500
C00X C 0.6127(4) 0.6141(3) 0.5230(1) 1.000 4 a ? d Uani 0.0340(8)
H00X H 0.5315 0.5825 0.5276 1.000 4 a ? calc Uiso 0.04100
C00Y C 0.7006(4) 0.2436(3) 0.4254(1) 1.000 4 a ? d Uani 0.0315(8)
H00Y H 0.7203 0.1785 0.4348 1.000 4 a ? calc Uiso 0.03800
C00Z C 0.9705(3) 0.4487(2) 0.5917(1) 1.000 4 a ? d Uani 0.0269(7)
H00Z H 0.9512 0.4640 0.5624 1.000 4 a ? calc Uiso 0.03200
C010 C 0.9831(4) 0.6671(3) 0.7173(1) 1.000 4 a ? d Uani 0.0346(8)
H010 H 0.9663 0.7096 0.6935 1.000 4 a ? calc Uiso 0.04200
C011 C 0.5194(4) 0.8732(3) 0.7560(1) 1.000 4 a ? d Uani 0.0407(10)
H011 H 0.4759 0.9298 0.7670 1.000 4 a ? calc Uiso 0.04900
C012 C 1.0854(4) 0.4818(3) 0.6101(1) 1.000 4 a ? d Uani 0.0316(8)
H012 H 1.1446 0.5201 0.5936 1.000 4 a ? calc Uiso 0.03800
C013 C 0.6451(4) 0.6479(3) 0.4821(1) 1.000 4 a ? d Uani 0.0382(9)
H013 H 0.5861 0.6402 0.4588 1.000 4 a ? calc Uiso 0.04600
C014 C 1.0365(5) 0.5426(3) 0.7861(1) 1.000 4 a ? d Uani 0.0413(10)
H014 H 1.0558 0.4981 0.8089 1.000 4 a ? calc Uiso 0.05000
C015 C 0.5606(4) 0.1148(3) 0.6495(1) 1.000 4 a ? d Uani 0.0367(9)
H015 H 0.4822 0.0971 0.6637 1.000 4 a ? calc Uiso 0.04400
C016 C 0.7708(4) 0.0691(3) 0.6219(1) 1.000 4 a ? d Uani 0.0339(8)
H016 H 0.8350 0.0201 0.6168 1.000 4 a ? calc Uiso 0.04100
C017 C 0.7078(4) 0.7978(3) 0.7241(1) 1.000 4 a ? d Uani 0.0322(8)
H017 H 0.7933 0.8036 0.7129 1.000 4 a ? calc Uiso 0.03900
C018 C 0.6450(4) 0.8808(3) 0.7403(1) 1.000 4 a ? d Uani 0.0373(9)
H018 H 0.6883 0.9427 0.7407 1.000 4 a ? calc Uiso 0.04500
C019 C 0.5295(4) -0.0040(3) 0.5366(1) 1.000 4 a ? d Uani 0.0353(8)
H019 H 0.4566 -0.0402 0.5467 1.000 4 a ? calc Uiso 0.04200
C01A C 0.9157(4) 0.5385(3) 0.7654(1) 1.000 4 a ? d Uani 0.0382(9)
H01A H 0.8518 0.4930 0.7751 1.000 4 a ? calc Uiso 0.04600
C01B C 0.6987(4) 0.3646(3) 0.3689(1) 1.000 4 a ? d Uani 0.0411(10)
H01B H 0.7173 0.3832 0.3399 1.000 4 a ? calc Uiso 0.04900
C01C C 1.1271(5) 0.6111(4) 0.7732(1) 1.000 4 a ? d Uani 0.0456(11)
H01C H 1.2070 0.6166 0.7884 1.000 4 a ? calc Uiso 0.05500
C01D C 0.6438(4) 0.4314(3) 0.3965(2) 1.000 4 a ? d Uani 0.0449(11)
H01D H 0.6244 0.4963 0.3867 1.000 4 a ? calc Uiso 0.05400
C01E C 0.7636(5) 0.6929(3) 0.4756(1) 1.000 4 a ? d Uani 0.0387(10)
H01E H 0.7859 0.7170 0.4477 1.000 4 a ? calc Uiso 0.04600
C01F C 0.6555(4) 0.0442(3) 0.6421(1) 1.000 4 a ? d Uani 0.0359(9)
H01F H 0.6412 -0.0220 0.6511 1.000 4 a ? calc Uiso 0.04300
C01G C 1.1018(4) 0.6722(4) 0.7382(1) 1.000 4 a ? d Uani 0.0421(10)
H01G H 1.1660 0.7175 0.7286 1.000 4 a ? calc Uiso 0.05100
C01H C 0.8491(4) 0.7028(3) 0.5091(1) 1.000 4 a 1 d Uani 0.0392(9)
H01H H 0.9312 0.7326 0.5040 1.000 4 a ? calc Uiso 0.04700
C01I C 0.4583(4) 0.7821(3) 0.7555(1) 1.000 4 a ? d Uani 0.0418(9)
H01I H 0.3717 0.7765 0.7657 1.000 4 a ? calc Uiso 0.05000
C01J C 0.6162(4) 0.4044(3) 0.4390(1) 1.000 4 a ? d Uani 0.0361(9)
H01J H 0.5766 0.4507 0.4579 1.000 4 a ? calc Uiso 0.04300
B01K B 0.5900(4) 0.4509(3) 0.6116(1) 1.000 4 a ? d Uani 0.0265(8)
H01K H 0.564(4) 0.441(3) 0.6433(12) 1.000 4 a ? d Uiso 0.026(10)
H01L H 0.507(4) 0.443(3) 0.5858(14) 1.000 4 a ? d Uiso 0.035(11)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P002 C00A . . 1.806(3) no
P002 C007 . . 1.808(3) no
P002 C008 . . 1.811(3) no
P002 B01K . . 1.927(4) no
P003 C00O . . 1.802(4) no
P003 C00R . . 1.808(3) no
P003 C00C . . 1.815(3) no
P003 B01K . . 1.942(4) no
P004 C00G . . 1.834(4) no
P004 C00M . . 1.843(4) no
P004 C00C . . 1.874(3) no
P005 C00E . . 1.850(4) no
P005 C00V . . 1.857(4) no
P005 C00A . . 1.866(3) no
C006 C00D . . 1.386(5) no
C006 C007 . . 1.400(5) no
C006 H006 . . 0.9500 no
C007 C00J . . 1.385(5) no
C008 C00I . . 1.386(5) no
C008 C00X . . 1.393(5) no
C009 C00L . . 1.380(6) no
C009 C00J . . 1.389(5) no
C009 H009 . . 0.9500 no
C00A H00A . . 0.9900 no
C00A H00B . . 0.9900 no
C00B C00O . . 1.382(5) no
C00B C015 . . 1.393(5) no
C00B H00C . . 0.9500 no
C00C H00D . . 0.9900 no
C00C H00E . . 0.9900 no
C00D C00L . . 1.389(5) no
C00D H00F . . 0.9500 no
C00E C00H . . 1.379(6) no
C00E C017 . . 1.391(5) no
C00F C00T . . 1.378(6) no
C00F C00N . . 1.393(5) no
C00F H00G . . 0.9500 no
C00G C00S . . 1.392(5) no
C00G C00K . . 1.393(5) no
C00H C01I . . 1.381(6) no
C00H H00H . . 0.9500 no
C00I C01H . . 1.393(5) no
C00I H00I . . 0.9500 no
C00J H00J . . 0.9500 no
C00K C019 . . 1.393(5) no
C00K H00K . . 0.9500 no
C00L H00L . . 0.9500 no
C00M C00Y . . 1.379(5) no
C00M C01J . . 1.399(5) no
C00N C00R . . 1.401(5) no
C00N H00N . . 0.9500 no
C00O C00W . . 1.398(5) no
C00P C00Q . . 1.372(6) no
C00P C00S . . 1.394(5) no
C00P H00P . . 0.9500 no
C00Q C019 . . 1.378(6) no
C00Q H00Q . . 0.9500 no
C00R C00Z . . 1.390(5) no
C00S H00S . . 0.9500 no
C00T C012 . . 1.396(6) no
C00T H00T . . 0.9500 no
C00U C01B . . 1.380(6) no
C00U C00Y . . 1.391(6) no
C00U H00U . . 0.9500 no
C00V C010 . . 1.383(6) no
C00V C01A . . 1.400(5) no
C00W C016 . . 1.373(5) no
C00W H00W . . 0.9500 no
C00X C013 . . 1.386(5) no
C00X H00X . . 0.9500 no
C00Y H00Y . . 0.9500 no
C00Z C012 . . 1.389(5) no
C00Z H00Z . . 0.9500 no
C010 C01G . . 1.386(6) no
C010 H010 . . 0.9500 no
C011 C01I . . 1.384(7) no
C011 C018 . . 1.386(6) no
C011 H011 . . 0.9500 no
C012 H012 . . 0.9500 no
C013 C01E . . 1.379(7) no
C013 H013 . . 0.9500 no
C014 C01C . . 1.373(7) no
C014 C01A . . 1.401(6) no
C014 H014 . . 0.9500 no
C015 C01F . . 1.385(6) no
C015 H015 . . 0.9500 no
C016 C01F . . 1.385(6) no
C016 H016 . . 0.9500 no
C017 C018 . . 1.390(5) no
C017 H017 . . 0.9500 no
C018 H018 . . 0.9500 no
C019 H019 . . 0.9500 no
C01A H01A . . 0.9500 no
C01B C01D . . 1.367(7) no
C01B H01B . . 0.9500 no
C01C C01G . . 1.388(6) no
C01C H01C . . 0.9500 no
C01D C01J . . 1.394(6) no
C01D H01D . . 0.9500 no
C01E C01H . . 1.367(6) no
C01E H01E . . 0.9500 no
C01F H01F . . 0.9500 no
C01G H01G . . 0.9500 no
C01H H01H . . 0.9500 no
C01I H01I . . 0.9500 no
C01J H01J . . 0.9500 no
B01K H01K . . 1.03(4) no
B01K H01L . . 1.17(4) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C00A P002 C007 . . . 105.74(16) no
C00A P002 C008 . . . 107.98(16) no
C007 P002 C008 . . . 104.32(15) no
C00A P002 B01K . . . 115.44(17) no
C007 P002 B01K . . . 110.01(17) no
C008 P002 B01K . . . 112.55(17) no
C00O P003 C00R . . . 105.06(16) no
C00O P003 C00C . . . 105.52(16) no
C00R P003 C00C . . . 106.41(16) no
C00O P003 B01K . . . 111.88(17) no
C00R P003 B01K . . . 113.06(17) no
C00C P003 B01K . . . 114.20(18) no
C00G P004 C00M . . . 104.25(16) no
C00G P004 C00C . . . 104.02(16) no
C00M P004 C00C . . . 98.15(15) no
C00E P005 C00V . . . 102.00(17) no
C00E P005 C00A . . . 102.40(16) no
C00V P005 C00A . . . 98.46(17) no
C00D C006 C007 . . . 119.9(3) no
C00D C006 H006 . . . 120.00 no
C007 C006 H006 . . . 120.00 no
C00J C007 C006 . . . 119.4(3) no
C00J C007 P002 . . . 122.0(3) no
C006 C007 P002 . . . 118.6(3) no
C00I C008 C00X . . . 119.7(3) no
C00I C008 P002 . . . 122.5(3) no
C00X C008 P002 . . . 117.7(3) no
C00L C009 C00J . . . 120.1(3) no
C00L C009 H009 . . . 119.90 no
C00J C009 H009 . . . 119.90 no
P002 C00A P005 . . . 113.40(18) no
P002 C00A H00A . . . 108.90 no
P005 C00A H00A . . . 108.90 no
P002 C00A H00B . . . 108.90 no
P005 C00A H00B . . . 108.90 no
H00A C00A H00B . . . 107.70 no
C00O C00B C015 . . . 119.4(4) no
C00O C00B H00C . . . 120.30 no
C015 C00B H00C . . . 120.30 no
P003 C00C P004 . . . 113.42(17) no
P003 C00C H00D . . . 108.90 no
P004 C00C H00D . . . 108.90 no
P003 C00C H00E . . . 108.90 no
P004 C00C H00E . . . 108.90 no
H00D C00C H00E . . . 107.70 no
C006 C00D C00L . . . 120.1(3) no
C006 C00D H00F . . . 119.90 no
C00L C00D H00F . . . 119.90 no
C00H C00E C017 . . . 119.0(4) no
C00H C00E P005 . . . 117.3(3) no
C017 C00E P005 . . . 123.7(3) no
C00T C00F C00N . . . 120.0(3) no
C00T C00F H00G . . . 120.00 no
C00N C00F H00G . . . 120.00 no
C00S C00G C00K . . . 119.0(3) no
C00S C00G P004 . . . 125.6(3) no
C00K C00G P004 . . . 115.4(3) no
C00E C00H C01I . . . 120.6(4) no
C00E C00H H00H . . . 119.70 no
C01I C00H H00H . . . 119.70 no
C008 C00I C01H . . . 118.9(3) no
C008 C00I H00I . . . 120.50 no
C01H C00I H00I . . . 120.50 no
C007 C00J C009 . . . 120.4(3) no
C007 C00J H00J . . . 119.80 no
C009 C00J H00J . . . 119.80 no
C019 C00K C00G . . . 120.5(4) no
C019 C00K H00K . . . 119.80 no
C00G C00K H00K . . . 119.80 no
C009 C00L C00D . . . 120.0(3) no
C009 C00L H00L . . . 120.00 no
C00D C00L H00L . . . 120.00 no
C00Y C00M C01J . . . 118.0(4) no
C00Y C00M P004 . . . 126.7(3) no
C01J C00M P004 . . . 115.2(3) no
C00F C00N C00R . . . 119.7(3) no
C00F C00N H00N . . . 120.20 no
C00R C00N H00N . . . 120.20 no
C00B C00O C00W . . . 120.3(3) no
C00B C00O P003 . . . 122.0(3) no
C00W C00O P003 . . . 117.5(3) no
C00Q C00P C00S . . . 120.7(4) no
C00Q C00P H00P . . . 119.60 no
C00S C00P H00P . . . 119.60 no
C00P C00Q C019 . . . 120.1(4) no
C00P C00Q H00Q . . . 119.90 no
C019 C00Q H00Q . . . 119.90 no
C00Z C00R C00N . . . 120.0(3) no
C00Z C00R P003 . . . 121.6(3) no
C00N C00R P003 . . . 118.2(3) no
C00G C00S C00P . . . 119.8(4) no
C00G C00S H00S . . . 120.10 no
C00P C00S H00S . . . 120.10 no
C00F C00T C012 . . . 120.5(4) no
C00F C00T H00T . . . 119.70 no
C012 C00T H00T . . . 119.70 no
C01B C00U C00Y . . . 119.6(4) no
C01B C00U H00U . . . 120.20 no
C00Y C00U H00U . . . 120.20 no
C010 C00V C01A . . . 118.7(4) no
C010 C00V P005 . . . 124.7(3) no
C01A C00V P005 . . . 116.7(3) no
C016 C00W C00O . . . 120.2(4) no
C016 C00W H00W . . . 119.90 no
C00O C00W H00W . . . 119.90 no
C013 C00X C008 . . . 120.4(4) no
C013 C00X H00X . . . 119.80 no
C008 C00X H00X . . . 119.80 no
C00M C00Y C00U . . . 121.4(4) no
C00M C00Y H00Y . . . 119.30 no
C00U C00Y H00Y . . . 119.30 no
C012 C00Z C00R . . . 120.0(3) no
C012 C00Z H00Z . . . 120.00 no
C00R C00Z H00Z . . . 120.00 no
C00V C010 C01G . . . 121.0(4) no
C00V C010 H010 . . . 119.50 no
C01G C010 H010 . . . 119.50 no
C01I C011 C018 . . . 119.1(4) no
C01I C011 H011 . . . 120.40 no
C018 C011 H011 . . . 120.40 no
C00Z C012 C00T . . . 119.8(4) no
C00Z C012 H012 . . . 120.10 no
C00T C012 H012 . . . 120.10 no
C01E C013 C00X . . . 119.6(4) no
C01E C013 H013 . . . 120.20 no
C00X C013 H013 . . . 120.20 no
C01C C014 C01A . . . 120.0(4) no
C01C C014 H014 . . . 120.00 no
C01A C014 H014 . . . 120.00 no
C01F C015 C00B . . . 119.7(4) no
C01F C015 H015 . . . 120.20 no
C00B C015 H015 . . . 120.20 no
C00W C016 C01F . . . 119.5(4) no
C00W C016 H016 . . . 120.20 no
C01F C016 H016 . . . 120.20 no
C018 C017 C00E . . . 120.4(4) no
C018 C017 H017 . . . 119.80 no
C00E C017 H017 . . . 119.80 no
C011 C018 C017 . . . 120.1(4) no
C011 C018 H018 . . . 119.90 no
C017 C018 H018 . . . 119.90 no
C00Q C019 C00K . . . 119.8(4) no
C00Q C019 H019 . . . 120.10 no
C00K C019 H019 . . . 120.10 no
C00V C01A C014 . . . 120.3(4) no
C00V C01A H01A . . . 119.90 no
C014 C01A H01A . . . 119.90 no
C01D C01B C00U . . . 120.3(4) no
C01D C01B H01B . . . 119.80 no
C00U C01B H01B . . . 119.80 no
C014 C01C C01G . . . 120.0(4) no
C014 C01C H01C . . . 120.00 no
C01G C01C H01C . . . 120.00 no
C01B C01D C01J . . . 120.0(4) no
C01B C01D H01D . . . 120.00 no
C01J C01D H01D . . . 120.00 no
C01H C01E C013 . . . 120.2(4) no
C01H C01E H01E . . . 119.90 no
C013 C01E H01E . . . 119.90 no
C016 C01F C015 . . . 120.9(3) no
C016 C01F H01F . . . 119.60 no
C015 C01F H01F . . . 119.60 no
C010 C01G C01C . . . 120.1(4) no
C010 C01G H01G . . . 120.00 no
C01C C01G H01G . . . 120.00 no
C01E C01H C00I . . . 121.2(4) no
C01E C01H H01H . . . 119.40 no
C00I C01H H01H . . . 119.40 no
C00H C01I C011 . . . 120.7(4) no
C00H C01I H01I . . . 119.70 no
C011 C01I H01I . . . 119.70 no
C01D C01J C00M . . . 120.6(4) no
C01D C01J H01J . . . 119.70 no
C00M C01J H01J . . . 119.70 no
P002 B01K P003 . . . 113.4(2) no
P002 B01K H01K . . . 103.(2) no
P003 B01K H01K . . . 111.(2) no
P002 B01K H01L . . . 107.(2) no
P003 B01K H01L . . . 107.(2) no
H01K B01K H01L . . . 117.(3) no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C00D C006 C007 C00J . . . . 0.6(5) no
C00D C006 C007 P002 . . . . -178.6(3) no
C00A P002 C007 C00J . . . . -125.6(3) no
C008 P002 C007 C00J . . . . 120.6(3) no
B01K P002 C007 C00J . . . . -0.3(3) no
C00A P002 C007 C006 . . . . 53.6(3) no
C008 P002 C007 C006 . . . . -60.2(3) no
B01K P002 C007 C006 . . . . 178.9(3) no
C00A P002 C008 C00I . . . . 1.6(3) no
C007 P002 C008 C00I . . . . 113.7(3) no
B01K P002 C008 C00I . . . . -127.0(3) no
C00A P002 C008 C00X . . . . -175.7(3) no
C007 P002 C008 C00X . . . . -63.5(3) no
B01K P002 C008 C00X . . . . 55.7(3) no
C007 P002 C00A P005 . . . . 65.7(2) no
C008 P002 C00A P005 . . . . 176.93(17) no
B01K P002 C00A P005 . . . . -56.1(2) no
C00E P005 C00A P002 . . . . -90.7(2) no
C00V P005 C00A P002 . . . . 164.97(19) no
C00O P003 C00C P004 . . . . 58.1(2) no
C00R P003 C00C P004 . . . . 169.33(18) no
B01K P003 C00C P004 . . . . -65.2(2) no
C00G P004 C00C P003 . . . . -85.1(2) no
C00M P004 C00C P003 . . . . 167.94(19) no
C007 C006 C00D C00L . . . . -0.5(5) no
C00V P005 C00E C00H . . . . -134.4(3) no
C00A P005 C00E C00H . . . . 124.0(3) no
C00V P005 C00E C017 . . . . 42.7(3) no
C00A P005 C00E C017 . . . . -58.8(3) no
C00M P004 C00G C00S . . . . 54.1(3) no
C00C P004 C00G C00S . . . . -48.3(3) no
C00M P004 C00G C00K . . . . -124.6(3) no
C00C P004 C00G C00K . . . . 133.0(2) no
C017 C00E C00H C01I . . . . 0.9(6) no
P005 C00E C00H C01I . . . . 178.2(3) no
C00X C008 C00I C01H . . . . 0.7(5) no
P002 C008 C00I C01H . . . . -176.5(3) no
C006 C007 C00J C009 . . . . 0.2(5) no
P002 C007 C00J C009 . . . . 179.3(3) no
C00L C009 C00J C007 . . . . -1.1(5) no
C00S C00G C00K C019 . . . . -1.4(5) no
P004 C00G C00K C019 . . . . 177.4(3) no
C00J C009 C00L C00D . . . . 1.2(5) no
C006 C00D C00L C009 . . . . -0.4(5) no
C00G P004 C00M C00Y . . . . -5.8(4) no
C00C P004 C00M C00Y . . . . 101.0(4) no
C00G P004 C00M C01J . . . . 171.1(3) no
C00C P004 C00M C01J . . . . -82.1(3) no
C00T C00F C00N C00R . . . . 0.8(5) no
C015 C00B C00O C00W . . . . 0.8(5) no
C015 C00B C00O P003 . . . . 176.4(3) no
C00R P003 C00O C00B . . . . 131.5(3) no
C00C P003 C00O C00B . . . . -116.3(3) no
B01K P003 C00O C00B . . . . 8.5(4) no
C00R P003 C00O C00W . . . . -52.8(3) no
C00C P003 C00O C00W . . . . 59.4(3) no
B01K P003 C00O C00W . . . . -175.8(3) no
C00S C00P C00Q C019 . . . . -1.5(6) no
C00F C00N C00R C00Z . . . . 0.3(5) no
C00F C00N C00R P003 . . . . -174.6(3) no
C00O P003 C00R C00Z . . . . 143.8(3) no
C00C P003 C00R C00Z . . . . 32.2(3) no
B01K P003 C00R C00Z . . . . -93.9(3) no
C00O P003 C00R C00N . . . . -41.3(3) no
C00C P003 C00R C00N . . . . -152.9(3) no
B01K P003 C00R C00N . . . . 80.9(3) no
C00K C00G C00S C00P . . . . 1.6(5) no
P004 C00G C00S C00P . . . . -177.0(3) no
C00Q C00P C00S C00G . . . . -0.2(6) no
C00N C00F C00T C012 . . . . -1.4(6) no
C00E P005 C00V C010 . . . . -70.6(3) no
C00A P005 C00V C010 . . . . 34.1(3) no
C00E P005 C00V C01A . . . . 108.2(3) no
C00A P005 C00V C01A . . . . -147.1(3) no
C00B C00O C00W C016 . . . . 0.2(5) no
P003 C00O C00W C016 . . . . -175.5(3) no
C00I C008 C00X C013 . . . . -1.3(6) no
P002 C008 C00X C013 . . . . 176.0(3) no
C01J C00M C00Y C00U . . . . 1.2(6) no
P004 C00M C00Y C00U . . . . 178.1(3) no
C01B C00U C00Y C00M . . . . -0.1(6) no
C00N C00R C00Z C012 . . . . -1.0(5) no
P003 C00R C00Z C012 . . . . 173.8(3) no
C01A C00V C010 C01G . . . . -0.6(6) no
P005 C00V C010 C01G . . . . 178.1(3) no
C00R C00Z C012 C00T . . . . 0.4(5) no
C00F C00T C012 C00Z . . . . 0.7(6) no
C008 C00X C013 C01E . . . . 0.6(6) no
C00O C00B C015 C01F . . . . -1.2(5) no
C00O C00W C016 C01F . . . . -0.8(5) no
C00H C00E C017 C018 . . . . 0.5(6) no
P005 C00E C017 C018 . . . . -176.6(3) no
C01I C011 C018 C017 . . . . 0.4(6) no
C00E C017 C018 C011 . . . . -1.2(6) no
C00P C00Q C019 C00K . . . . 1.7(6) no
C00G C00K C019 C00Q . . . . -0.3(5) no
C010 C00V C01A C014 . . . . -0.4(6) no
P005 C00V C01A C014 . . . . -179.3(3) no
C01C C014 C01A C00V . . . . 2.6(6) no
C00Y C00U C01B C01D . . . . -0.5(6) no
C01A C014 C01C C01G . . . . -3.8(7) no
C00U C01B C01D C01J . . . . 0.0(7) no
C00X C013 C01E C01H . . . . 0.8(6) no
C00W C016 C01F C015 . . . . 0.4(6) no
C00B C015 C01F C016 . . . . 0.6(6) no
C00V C010 C01G C01C . . . . -0.5(6) no
C014 C01C C01G C010 . . . . 2.7(7) no
C013 C01E C01H C00I . . . . -1.4(6) no
C008 C00I C01H C01E . . . . 0.7(6) no
C00E C00H C01I C011 . . . . -1.7(6) no
C018 C011 C01I C00H . . . . 1.1(6) no
C01B C01D C01J C00M . . . . 1.2(7) no
C00Y C00M C01J C01D . . . . -1.7(6) no
P004 C00M C01J C01D . . . . -179.0(3) no
####################################################################### 
# 
# 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_MG83_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1540279'
_audit_update_record             
;
2017-03-26 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H45 B Br P4 Pd, 1.25(C4 H8 O), Br'
_chemical_formula_sum            'C55 H55 B Br2 Cl0 O1.25 P4 Pd'
_chemical_formula_weight         1136.90

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.6936(3)
_cell_length_b                   24.8956(9)
_cell_length_c                   23.1874(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.2630(10)
_cell_angle_gamma                90
_cell_volume                     5594.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    1224
_cell_measurement_theta_min      4
_cell_measurement_theta_max      25

_exptl_crystal_description       cut
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.910
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.0632
_exptl_absorpt_correction_T_max  0.0964
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48722
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.255
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12151
_reflns_number_gt                8920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1154P)²+20.9719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12151
_refine_ls_number_parameters     568
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2245
_refine_ls_wR_factor_gt          0.2055
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.047
_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
Pd01 Pd 1.16216(5) 0.28591(2) 0.29783(2) 0.03587(15) Uani 1 1 d . . . . .
Br2 Br 0.66020(8) 0.41123(5) 0.29206(6) 0.0987(4) Uani 1 1 d . . . . .
P2 P 1.30587(15) 0.30246(6) 0.37624(6) 0.0357(3) Uani 1 1 d . . . . .
P1 P 1.02042(15) 0.28367(5) 0.21678(6) 0.0345(3) Uani 1 1 d . . . . .
P3 P 1.11075(16) 0.39388(5) 0.21608(7) 0.0370(3) Uani 1 1 d . . . . .
Br1A Br 1.1926(5) 0.1846(2) 0.3027(3) 0.0727(14) Uani 0.5 1 d . . P A 1
B1A B 1.1040(12) 0.3677(4) 0.2962(5) 0.0304(17) Uani 0.5 1 d . . P A 1
H2B1 H 1.0005 0.3747 0.2995 0.025 Uiso 0.5 1 d . . P B 1
C26 C 1.2482(7) 0.3821(4) 0.1725(3) 0.0447(12) Uani 0.5 1 d G . P A 1
C27 C 1.3785(9) 0.3776(4) 0.1983(2) 0.0447(12) Uani 0.5 1 d G . P A 1
H27A H 1.3890 0.3796 0.2391 0.054 Uiso 0.5 1 calc R U P A 1
C28 C 1.4935(6) 0.3702(4) 0.1644(3) 0.0447(12) Uani 0.5 1 d G . P A 1
H28A H 1.5826 0.3672 0.1820 0.054 Uiso 0.5 1 calc R U P A 1
C29 C 1.4782(7) 0.3674(4) 0.1047(3) 0.0447(12) Uani 0.5 1 d G . P A 1
H29A H 1.5568 0.3624 0.0816 0.054 Uiso 0.5 1 calc R U P A 1
C30 C 1.3479(8) 0.3719(4) 0.0789(3) 0.0447(12) Uani 0.5 1 d G . P A 1
H30A H 1.3374 0.3699 0.0382 0.054 Uiso 0.5 1 calc R U P A 1
C31 C 1.2329(6) 0.3793(4) 0.1128(4) 0.0447(12) Uani 0.5 1 d G . P A 1
H31A H 1.1438 0.3823 0.0952 0.054 Uiso 0.5 1 calc R U P A 1
Br1 Br 1.1478(5) 0.1838(2) 0.3094(3) 0.0564(9) Uani 0.5 1 d . . P A 2
B1 B 1.2152(12) 0.3675(4) 0.2819(5) 0.0304(17) Uani 0.5 1 d . . P A 2
H1B1 H 1.3037 0.3578 0.2661 0.162 Uiso 0.5 1 d . . P C 2
C26A C 1.2429(13) 0.3856(6) 0.1573(7) 0.106(4) Uani 0.5 1 d G . P A 2
C27A C 1.3841(14) 0.3785(6) 0.1659(6) 0.106(4) Uani 0.5 1 d G . P A 2
H27B H 1.4219 0.3760 0.2040 0.127 Uiso 0.5 1 calc R U P A 2
C28A C 1.4699(10) 0.3750(5) 0.1188(7) 0.106(4) Uani 0.5 1 d G . P A 2
H28B H 1.5664 0.3701 0.1247 0.127 Uiso 0.5 1 calc R U P A 2
C29A C 1.4146(13) 0.3786(6) 0.0632(7) 0.106(4) Uani 0.5 1 d G . P A 2
H29B H 1.4733 0.3762 0.0310 0.127 Uiso 0.5 1 calc R U P A 2
C30A C 1.2734(14) 0.3857(6) 0.0546(6) 0.106(4) Uani 0.5 1 d G . P A 2
H30B H 1.2356 0.3882 0.0165 0.127 Uiso 0.5 1 calc R U P A 2
C31A C 1.1876(10) 0.3892(6) 0.1016(8) 0.106(4) Uani 0.5 1 d G . P A 2
H31B H 1.0911 0.3941 0.0958 0.127 Uiso 0.5 1 calc R U P A 2
C32 C 1.0598(7) 0.4637(2) 0.2068(3) 0.0417(13) Uani 1 1 d . . . . .
C33 C 0.9286(8) 0.4796(3) 0.2227(3) 0.0574(18) Uani 1 1 d . . . . .
H33A H 0.8658 0.4541 0.2376 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8895(11) 0.5332(3) 0.2165(4) 0.078(3) Uani 1 1 d . . . . .
H34A H 0.7989 0.5441 0.2261 0.094 Uiso 1 1 calc R U . . .
C35 C 0.9822(12) 0.5706(3) 0.1964(4) 0.084(3) Uani 1 1 d . . . . .
H35A H 0.9559 0.6072 0.1924 0.101 Uiso 1 1 calc R U . . .
C36 C 1.1169(11) 0.5540(3) 0.1819(4) 0.073(2) Uani 1 1 d . . . . .
H36A H 1.1816 0.5795 0.1685 0.087 Uiso 1 1 calc R U . . .
C37 C 1.1536(8) 0.5007(2) 0.1871(3) 0.0514(16) Uani 1 1 d . . . . .
H37A H 1.2437 0.4894 0.1772 0.062 Uiso 1 1 calc R U . . .
C38 C 0.9679(6) 0.3516(2) 0.1938(3) 0.0404(13) Uani 1 1 d . . . . .
H38A H 0.9528 0.3531 0.1515 0.048 Uiso 1 1 calc R U . . .
H38B H 0.8820 0.3626 0.2129 0.048 Uiso 1 1 calc R U . . .
P4 P 1.19681(18) 0.40925(6) 0.35530(7) 0.0414(4) Uani 1 1 d . . . . .
C008 C 1.1056(6) 0.2568(2) 0.1537(3) 0.0385(12) Uani 1 1 d . . . . .
C00A C 1.2255(6) 0.2865(2) 0.4443(3) 0.0391(12) Uani 1 1 d . . . . .
C00B C 1.2373(8) 0.4790(2) 0.3418(3) 0.0470(15) Uani 1 1 d . . . . .
C00C C 0.8580(6) 0.2468(3) 0.2186(3) 0.0434(14) Uani 1 1 d . . . . .
C00D C 1.3488(6) 0.3746(2) 0.3815(3) 0.0395(13) Uani 1 1 d . . . . .
H00A H 1.3706 0.3847 0.4220 0.047 Uiso 1 1 calc R U . . .
H00B H 1.4291 0.3832 0.3575 0.047 Uiso 1 1 calc R U . . .
C00E C 1.0442(8) 0.2606(3) 0.0994(3) 0.0535(16) Uani 1 1 d . . . . .
H00C H 0.9558 0.2767 0.0949 0.064 Uiso 1 1 calc R U . . .
C00G C 1.4716(6) 0.2686(2) 0.3836(3) 0.0438(14) Uani 1 1 d . . . . .
C00H C 1.0777(7) 0.4101(3) 0.4139(4) 0.0582(19) Uani 1 1 d . . . . .
C00I C 1.2354(7) 0.2334(2) 0.1598(3) 0.0462(14) Uani 1 1 d . . . . .
H00F H 1.2802 0.2316 0.1966 0.055 Uiso 1 1 calc R U . . .
C00J C 1.1079(7) 0.2553(3) 0.4451(3) 0.0511(16) Uani 1 1 d . . . . .
H00G H 1.0656 0.2438 0.4098 0.061 Uiso 1 1 calc R U . . .
C00K C 1.2863(8) 0.3028(3) 0.4963(3) 0.0549(17) Uani 1 1 d . . . . .
H00H H 1.3671 0.3244 0.4964 0.066 Uiso 1 1 calc R U . . .
C00N C 1.3626(9) 0.4935(3) 0.3192(3) 0.0596(18) Uani 1 1 d . . . . .
H00J H 1.4322 0.4673 0.3135 0.071 Uiso 1 1 calc R U . . .
C00O C 0.6108(9) 0.1902(3) 0.2226(4) 0.066(2) Uani 1 1 d . . . . .
H00K H 0.5266 0.1707 0.2240 0.079 Uiso 1 1 calc R U . . .
C00P C 1.6000(9) 0.1872(3) 0.3999(4) 0.071(2) Uani 1 1 d . . . . .
H00L H 1.6001 0.1498 0.4078 0.085 Uiso 1 1 calc R U . . .
C00Q C 0.7294(9) 0.1642(3) 0.2085(4) 0.069(2) Uani 1 1 d . . . . .
H00M H 0.7270 0.1268 0.2002 0.083 Uiso 1 1 calc R U . . .
C00R C 0.8556(8) 0.1923(3) 0.2060(4) 0.062(2) Uani 1 1 d . . . . .
H00N H 0.9378 0.1742 0.1958 0.074 Uiso 1 1 calc R U . . .
C00T C 1.4744(8) 0.2139(3) 0.3937(4) 0.0589(18) Uani 1 1 d . . . . .
H00P H 1.3905 0.1944 0.3964 0.071 Uiso 1 1 calc R U . . .
C00U C 1.2983(9) 0.2128(3) 0.1117(4) 0.065(2) Uani 1 1 d . . . . .
H00Q H 1.3852 0.1955 0.1159 0.078 Uiso 1 1 calc R U . . .
C00V C 0.7351(8) 0.2715(3) 0.2336(4) 0.073(3) Uani 1 1 d . . . . .
H00R H 0.7356 0.3086 0.2432 0.088 Uiso 1 1 calc R U . . .
C00W C 1.2372(9) 0.2170(3) 0.0580(3) 0.062(2) Uani 1 1 d . . . . .
H00S H 1.2825 0.2032 0.0252 0.074 Uiso 1 1 calc R U . . .
C00X C 0.6119(9) 0.2432(4) 0.2348(5) 0.084(3) Uani 1 1 d . . . . .
H00T H 0.5287 0.2611 0.2441 0.100 Uiso 1 1 calc R U . . .
C00Y C 1.1110(8) 0.2410(3) 0.0516(3) 0.0589(18) Uani 1 1 d . . . . .
H00U H 1.0691 0.2442 0.0144 0.071 Uiso 1 1 calc R U . . .
C00Z C 1.1364(9) 0.5175(3) 0.3488(3) 0.063(2) Uani 1 1 d . . . . .
H00V H 1.0482 0.5080 0.3627 0.075 Uiso 1 1 calc R U . . .
C010 C 1.7231(9) 0.2133(4) 0.3951(4) 0.077(3) Uani 1 1 d . . . . .
H01A H 1.8078 0.1942 0.3978 0.093 Uiso 1 1 calc R U . . .
C012 C 1.1118(9) 0.2560(4) 0.5480(4) 0.071(2) Uani 1 1 d . . . . .
H01C H 1.0729 0.2448 0.5832 0.085 Uiso 1 1 calc R U . . .
C015 C 1.0517(9) 0.2408(4) 0.4967(4) 0.071(2) Uani 1 1 d . . . . .
H01G H 0.9698 0.2198 0.4967 0.085 Uiso 1 1 calc R U . . .
C016 C 1.1676(13) 0.5706(3) 0.3348(4) 0.085(3) Uani 1 1 d . . . . .
H01H H 1.1001 0.5975 0.3409 0.102 Uiso 1 1 calc R U . . .
C017 C 1.2273(10) 0.2873(3) 0.5487(3) 0.067(2) Uani 1 1 d . . . . .
H01I H 1.2678 0.2985 0.5844 0.081 Uiso 1 1 calc R U . . .
C018 C 1.1254(10) 0.4243(4) 0.4685(4) 0.079(3) Uani 1 1 d . . . . .
H01J H 1.2203 0.4330 0.4738 0.095 Uiso 1 1 calc R U . . .
C019 C 1.2896(13) 0.5851(3) 0.3131(4) 0.089(3) Uani 1 1 d . . . . .
H01K H 1.3074 0.6216 0.3038 0.106 Uiso 1 1 calc R U . . .
C01A C 1.5969(8) 0.2963(4) 0.3793(4) 0.074(2) Uani 1 1 d . . . . .
H01L H 1.5972 0.3339 0.3719 0.089 Uiso 1 1 calc R U . . .
C01B C 0.8571(10) 0.4041(4) 0.4637(6) 0.090(3) Uani 1 1 d . . . . .
H01M H 0.7606 0.3975 0.4619 0.108 Uiso 1 1 calc R U . . .
C01C C 1.7217(9) 0.2684(4) 0.3861(5) 0.090(3) Uani 1 1 d . . . . .
H01N H 1.8064 0.2874 0.3846 0.108 Uiso 1 1 calc R U . . .
C01H C 0.9378(10) 0.3993(4) 0.4074(7) 0.111(4) Uani 1 1 d . . . . .
H01R H 0.8956 0.3898 0.3715 0.133 Uiso 1 1 calc R U . . .
C01J C 1.3858(12) 0.5474(3) 0.3048(4) 0.082(3) Uani 1 1 d . . . . .
H01T H 1.4715 0.5573 0.2888 0.098 Uiso 1 1 calc R U . . .
C01K C 0.9123(17) 0.4165(5) 0.5133(6) 0.110(4) Uani 1 1 d . . . . .
H01U H 0.8575 0.4182 0.5467 0.132 Uiso 1 1 calc R U . . .
C01M C 1.0397(14) 0.4264(5) 0.5166(6) 0.112(4) Uani 1 1 d . . . . .
H01V H 1.0795 0.4356 0.5530 0.134 Uiso 1 1 calc R U . . .
O1 O -0.1548(15) 0.3851(5) 0.0664(5) 0.086(2) Uani 0.5 1 d . . P . .
O2 O 0.6036(14) 0.5980(6) 0.0723(6) 0.096(3) Uani 0.5 1 d . . P . .
C3O2 C 0.520(2) 0.5397(9) 0.1406(9) 0.096(3) Uani 0.5 1 d . . P . .
H3OA H 0.5676 0.5064 0.1531 0.115 Uiso 0.5 1 calc R U P . .
H3OB H 0.4581 0.5518 0.1715 0.115 Uiso 0.5 1 calc R U P . .
C4O1 C -0.146(2) 0.3685(8) 0.0119(7) 0.086(2) Uani 0.5 1 d . . P . .
H4OA H -0.1940 0.3335 0.0078 0.103 Uiso 0.5 1 calc R U P . .
H4OB H -0.0480 0.3629 0.0029 0.103 Uiso 0.5 1 calc R U P . .
C1O1 C -0.186(2) 0.4391(8) 0.0680(7) 0.086(2) Uani 0.5 1 d . . P . .
H1OA H -0.1027 0.4609 0.0764 0.103 Uiso 0.5 1 calc R U P . .
H1OB H -0.2559 0.4468 0.0975 0.103 Uiso 0.5 1 calc R U P . .
C4O2 C 0.620(2) 0.5825(9) 0.1251(9) 0.096(3) Uani 0.5 1 d . . P . .
H4OC H 0.6086 0.6137 0.1511 0.115 Uiso 0.5 1 calc R U P . .
H4OD H 0.7153 0.5687 0.1309 0.115 Uiso 0.5 1 calc R U P . .
C2O2 C 0.446(2) 0.5323(10) 0.0873(9) 0.096(3) Uani 0.5 1 d . . P . .
H2OA H 0.4748 0.4986 0.0682 0.115 Uiso 0.5 1 calc R U P . .
H2OB H 0.3453 0.5310 0.0934 0.115 Uiso 0.5 1 calc R U P . .
C1O2 C 0.482(2) 0.5777(9) 0.0541(9) 0.096(3) Uani 0.5 1 d . . P . .
H1OC H 0.4876 0.5673 0.0130 0.115 Uiso 0.5 1 calc R U P . .
H1OD H 0.4094 0.6055 0.0573 0.115 Uiso 0.5 1 calc R U P . .
C3O1 C -0.205(2) 0.4056(8) -0.0288(8) 0.086(2) Uani 0.5 1 d . . P . .
H3OC H -0.2867 0.3899 -0.0491 0.103 Uiso 0.5 1 calc R U P . .
H3OD H -0.1370 0.4166 -0.0577 0.103 Uiso 0.5 1 calc R U P . .
C4O3 C 1.491(5) 0.4567(15) 0.5478(14) 0.091(4) Uani 0.25 1 d D U P D -1
H4OE H 1.5838 0.4528 0.5664 0.109 Uiso 0.25 1 calc R U P D -1
H4OF H 1.4230 0.4352 0.5689 0.109 Uiso 0.25 1 calc R U P D -1
C1O3 C 1.447(8) 0.5167(15) 0.541(2) 0.091(4) Uani 0.25 1 d D U P D -1
H1OE H 1.4966 0.5395 0.5698 0.109 Uiso 0.25 1 calc R U P D -1
H1OF H 1.3467 0.5207 0.5463 0.109 Uiso 0.25 1 calc R U P D -1
C2O3 C 1.487(5) 0.5330(17) 0.4783(16) 0.091(4) Uani 0.25 1 d D U P D -1
H2OE H 1.4035 0.5391 0.4540 0.109 Uiso 0.25 1 calc R U P D -1
H2OF H 1.5431 0.5663 0.4788 0.109 Uiso 0.25 1 calc R U P D -1
C3O3 C 1.560(8) 0.4922(16) 0.458(2) 0.091(4) Uani 0.25 1 d D U P D -1
H3OE H 1.5496 0.4892 0.4154 0.109 Uiso 0.25 1 calc R U P D -1
H3OF H 1.6593 0.4955 0.4685 0.109 Uiso 0.25 1 calc R U P D -1
O3 O 1.492(3) 0.4444(11) 0.4891(12) 0.091(4) Uani 0.25 1 d D U P D -1
C2O1 C -0.244(2) 0.4502(8) 0.0064(7) 0.086(2) Uani 0.5 1 d . . P . .
H2OC H -0.3460 0.4536 0.0069 0.103 Uiso 0.5 1 calc R U P . .
H2OD H -0.2054 0.4840 -0.0089 0.103 Uiso 0.5 1 calc R U P . .


_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
Pd01 B1A 2.114(11) . ?
Pd01 B1 2.129(11) . ?
Pd01 P2 2.3031(15) . ?
Pd01 P1 2.3041(15) . ?
Pd01 Br1A 2.541(6) . ?
Pd01 Br1 2.561(6) . ?
P2 C00G 1.819(6) . ?
P2 C00A 1.819(6) . ?
P2 C00D 1.846(6) . ?
P1 C008 1.822(6) . ?
P1 C00C 1.824(6) . ?
P1 C38 1.841(6) . ?
P3 C26 1.715(5) . ?
P3 C38 1.806(6) . ?
P3 C32 1.818(6) . ?
P3 C26A 1.902(9) . ?
P3 B1 1.929(12) . ?
P3 B1A 1.971(13) . ?
B1A P4 1.924(12) . ?
B1A H2B1 1.0232 . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27A 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
B1 P4 2.005(12) . ?
B1 H1B1 0.9714 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A H27B 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28B 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29B 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30B 0.9500 . ?
C31A H31B 0.9500 . ?
C32 C37 1.379(9) . ?
C32 C33 1.389(9) . ?
C33 C34 1.394(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.417(13) . ?
C35 H35A 0.9500 . ?
C36 C37 1.378(9) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
P4 C00D 1.801(6) . ?
P4 C00H 1.802(8) . ?
P4 C00B 1.809(6) . ?
C008 C00E 1.382(9) . ?
C008 C00I 1.392(9) . ?
C00A C00J 1.380(9) . ?
C00A C00K 1.391(9) . ?
C00B C00Z 1.381(10) . ?
C00B C00N 1.381(10) . ?
C00C C00R 1.388(10) . ?
C00C C00V 1.390(11) . ?
C00D H00A 0.9900 . ?
C00D H00B 0.9900 . ?
C00E C00Y 1.385(10) . ?
C00E H00C 0.9500 . ?
C00G C00T 1.383(9) . ?
C00G C01A 1.402(10) . ?
C00H C018 1.385(12) . ?
C00H C01H 1.387(12) . ?
C00I C00U 1.382(10) . ?
C00I H00F 0.9500 . ?
C00J C015 1.374(10) . ?
C00J H00G 0.9500 . ?
C00K C017 1.409(11) . ?
C00K H00H 0.9500 . ?
C00N C01J 1.401(10) . ?
C00N H00J 0.9500 . ?
C00O C00X 1.350(12) . ?
C00O C00Q 1.366(12) . ?
C00O H00K 0.9500 . ?
C00P C010 1.365(13) . ?
C00P C00T 1.391(10) . ?
C00P H00L 0.9500 . ?
C00Q C00R 1.412(10) . ?
C00Q H00M 0.9500 . ?
C00R H00N 0.9500 . ?
C00T H00P 0.9500 . ?
C00U C00W 1.371(12) . ?
C00U H00Q 0.9500 . ?
C00V C00X 1.388(11) . ?
C00V H00R 0.9500 . ?
C00W C00Y 1.366(11) . ?
C00W H00S 0.9500 . ?
C00X H00T 0.9500 . ?
C00Y H00U 0.9500 . ?
C00Z C016 1.397(11) . ?
C00Z H00V 0.9500 . ?
C010 C01C 1.387(13) . ?
C010 H01A 0.9500 . ?
C012 C017 1.363(13) . ?
C012 C015 1.366(13) . ?
C012 H01C 0.9500 . ?
C015 H01G 0.9500 . ?
C016 C019 1.345(15) . ?
C016 H01H 0.9500 . ?
C017 H01I 0.9500 . ?
C018 C01M 1.405(13) . ?
C018 H01J 0.9500 . ?
C019 C01J 1.341(14) . ?
C019 H01K 0.9500 . ?
C01A C01C 1.401(11) . ?
C01A H01L 0.9500 . ?
C01B C01K 1.295(17) . ?
C01B C01H 1.540(17) . ?
C01B H01M 0.9500 . ?
C01C H01N 0.9500 . ?
C01H H01R 0.9500 . ?
C01J H01T 0.9500 . ?
C01K C01M 1.260(18) . ?
C01K H01U 0.9500 . ?
C01M H01V 0.9500 . ?
O1 C4O1 1.33(2) . ?
O1 C1O1 1.38(2) . ?
O2 C4O2 1.29(2) . ?
O2 C1O2 1.34(2) . ?
C3O2 C2O2 1.43(3) . ?
C3O2 C4O2 1.49(2) . ?
C3O2 H3OA 0.9900 . ?
C3O2 H3OB 0.9900 . ?
C4O1 C3O1 1.43(2) . ?
C4O1 H4OA 0.9900 . ?
C4O1 H4OB 0.9900 . ?
C1O1 C2O1 1.55(2) . ?
C1O1 H1OA 0.9900 . ?
C1O1 H1OB 0.9900 . ?
C4O2 H4OC 0.9900 . ?
C4O2 H4OD 0.9900 . ?
C2O2 C1O2 1.42(3) . ?
C2O2 H2OA 0.9900 . ?
C2O2 H2OB 0.9900 . ?
C1O2 H1OC 0.9900 . ?
C1O2 H1OD 0.9900 . ?
C3O1 C2O1 1.43(3) . ?
C3O1 H3OC 0.9900 . ?
C3O1 H3OD 0.9900 . ?
C4O3 O3 1.40(3) . ?
C4O3 C1O3 1.56(4) . ?
C4O3 H4OE 0.9900 . ?
C4O3 H4OF 0.9900 . ?
C1O3 C2O3 1.57(4) . ?
C1O3 H1OE 0.9900 . ?
C1O3 H1OF 0.9900 . ?
C2O3 C3O3 1.33(4) . ?
C2O3 H2OE 0.9900 . ?
C2O3 H2OF 0.9900 . ?
C3O3 O3 1.55(4) . ?
C3O3 H3OE 0.9900 . ?
C3O3 H3OF 0.9900 . ?
C2O1 H2OC 0.9900 . ?
C2O1 H2OD 0.9900 . ?

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
B1A Pd01 P2 89.9(3) . . ?
B1 Pd01 P2 79.7(3) . . ?
B1A Pd01 P1 81.6(3) . . ?
B1 Pd01 P1 91.4(3) . . ?
P2 Pd01 P1 170.98(5) . . ?
B1A Pd01 Br1A 171.0(3) . . ?
P2 Pd01 Br1A 94.28(15) . . ?
P1 Pd01 Br1A 94.54(15) . . ?
B1 Pd01 Br1 168.3(3) . . ?
P2 Pd01 Br1 97.40(16) . . ?
P1 Pd01 Br1 91.62(16) . . ?
C00G P2 C00A 102.2(3) . . ?
C00G P2 C00D 104.3(3) . . ?
C00A P2 C00D 104.8(3) . . ?
C00G P2 Pd01 120.6(2) . . ?
C00A P2 Pd01 112.5(2) . . ?
C00D P2 Pd01 110.9(2) . . ?
C008 P1 C00C 104.0(3) . . ?
C008 P1 C38 103.4(3) . . ?
C00C P1 C38 103.6(3) . . ?
C008 P1 Pd01 113.0(2) . . ?
C00C P1 Pd01 119.5(2) . . ?
C38 P1 Pd01 111.7(2) . . ?
C26 P3 C38 109.4(4) . . ?
C26 P3 C32 107.8(4) . . ?
C38 P3 C32 108.6(3) . . ?
C38 P3 C26A 104.9(5) . . ?
C32 P3 C26A 101.8(5) . . ?
C38 P3 B1 114.4(4) . . ?
C32 P3 B1 123.8(4) . . ?
C26A P3 B1 100.4(7) . . ?
C26 P3 B1A 122.8(5) . . ?
C38 P3 B1A 92.1(4) . . ?
C32 P3 B1A 114.4(4) . . ?
P4 B1A P3 118.0(6) . . ?
P4 B1A Pd01 112.6(6) . . ?
P3 B1A Pd01 108.7(5) . . ?
P4 B1A H2B1 107.4 . . ?
P3 B1A H2B1 93.9 . . ?
Pd01 B1A H2B1 115.0 . . ?
C27 C26 C31 120.0 . . ?
C27 C26 P3 118.1(5) . . ?
C31 C26 P3 121.9(5) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C26 C31 H31A 120.0 . . ?
P3 B1 P4 116.1(5) . . ?
P3 B1 Pd01 109.7(5) . . ?
P4 B1 Pd01 108.8(6) . . ?
P3 B1 H1B1 103.8 . . ?
P4 B1 H1B1 123.1 . . ?
Pd01 B1 H1B1 92.7 . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A P3 126.0(9) . . ?
C31A C26A P3 114.0(9) . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27B 120.0 . . ?
C26A C27A H27B 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28B 120.0 . . ?
C29A C28A H28B 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29B 120.0 . . ?
C28A C29A H29B 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30B 120.0 . . ?
C31A C30A H30B 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31B 120.0 . . ?
C26A C31A H31B 120.0 . . ?
C37 C32 C33 120.8(6) . . ?
C37 C32 P3 119.9(5) . . ?
C33 C32 P3 119.3(5) . . ?
C32 C33 C34 119.6(7) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C35 C34 C33 120.2(8) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 119.5(7) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C37 C36 C35 119.8(7) . . ?
C37 C36 H36A 120.1 . . ?
C35 C36 H36A 120.1 . . ?
C36 C37 C32 120.1(7) . . ?
C36 C37 H37A 120.0 . . ?
C32 C37 H37A 120.0 . . ?
P3 C38 P1 104.3(3) . . ?
P3 C38 H38A 110.9 . . ?
P1 C38 H38A 110.9 . . ?
P3 C38 H38B 110.9 . . ?
P1 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C00D P4 C00H 106.5(3) . . ?
C00D P4 C00B 109.9(3) . . ?
C00H P4 C00B 105.3(3) . . ?
C00D P4 B1A 110.4(4) . . ?
C00H P4 B1A 104.2(5) . . ?
C00B P4 B1A 119.5(4) . . ?
C00D P4 B1 87.1(4) . . ?
C00H P4 B1 135.7(4) . . ?
C00B P4 B1 109.1(4) . . ?
C00E C008 C00I 119.4(6) . . ?
C00E C008 P1 120.8(5) . . ?
C00I C008 P1 119.7(5) . . ?
C00J C00A C00K 119.2(6) . . ?
C00J C00A P2 120.3(5) . . ?
C00K C00A P2 120.4(5) . . ?
C00Z C00B C00N 119.6(6) . . ?
C00Z C00B P4 119.2(6) . . ?
C00N C00B P4 120.8(5) . . ?
C00R C00C C00V 118.3(6) . . ?
C00R C00C P1 119.8(5) . . ?
C00V C00C P1 121.9(5) . . ?
P4 C00D P2 105.2(3) . . ?
P4 C00D H00A 110.7 . . ?
P2 C00D H00A 110.7 . . ?
P4 C00D H00B 110.7 . . ?
P2 C00D H00B 110.7 . . ?
H00A C00D H00B 108.8 . . ?
C008 C00E C00Y 120.3(7) . . ?
C008 C00E H00C 119.8 . . ?
C00Y C00E H00C 119.8 . . ?
C00T C00G C01A 118.9(6) . . ?
C00T C00G P2 119.1(5) . . ?
C01A C00G P2 122.0(5) . . ?
C018 C00H C01H 117.0(10) . . ?
C018 C00H P4 119.1(6) . . ?
C01H C00H P4 123.9(9) . . ?
C00U C00I C008 119.1(7) . . ?
C00U C00I H00F 120.4 . . ?
C008 C00I H00F 120.4 . . ?
C015 C00J C00A 120.2(7) . . ?
C015 C00J H00G 119.9 . . ?
C00A C00J H00G 119.9 . . ?
C00A C00K C017 119.6(7) . . ?
C00A C00K H00H 120.2 . . ?
C017 C00K H00H 120.2 . . ?
C00B C00N C01J 119.2(8) . . ?
C00B C00N H00J 120.4 . . ?
C01J C00N H00J 120.4 . . ?
C00X C00O C00Q 120.7(7) . . ?
C00X C00O H00K 119.7 . . ?
C00Q C00O H00K 119.7 . . ?
C010 C00P C00T 121.9(8) . . ?
C010 C00P H00L 119.0 . . ?
C00T C00P H00L 119.0 . . ?
C00O C00Q C00R 120.6(7) . . ?
C00O C00Q H00M 119.7 . . ?
C00R C00Q H00M 119.7 . . ?
C00C C00R C00Q 119.1(7) . . ?
C00C C00R H00N 120.4 . . ?
C00Q C00R H00N 120.4 . . ?
C00G C00T C00P 120.1(7) . . ?
C00G C00T H00P 119.9 . . ?
C00P C00T H00P 119.9 . . ?
C00W C00U C00I 121.1(8) . . ?
C00W C00U H00Q 119.5 . . ?
C00I C00U H00Q 119.5 . . ?
C00X C00V C00C 121.5(8) . . ?
C00X C00V H00R 119.3 . . ?
C00C C00V H00R 119.3 . . ?
C00Y C00W C00U 119.9(7) . . ?
C00Y C00W H00S 120.0 . . ?
C00U C00W H00S 120.0 . . ?
C00O C00X C00V 119.7(8) . . ?
C00O C00X H00T 120.1 . . ?
C00V C00X H00T 120.1 . . ?
C00W C00Y C00E 120.1(7) . . ?
C00W C00Y H00U 120.0 . . ?
C00E C00Y H00U 120.0 . . ?
C00B C00Z C016 118.1(8) . . ?
C00B C00Z H00V 120.9 . . ?
C016 C00Z H00V 120.9 . . ?
C00P C010 C01C 118.5(7) . . ?
C00P C010 H01A 120.8 . . ?
C01C C010 H01A 120.8 . . ?
C017 C012 C015 120.2(8) . . ?
C017 C012 H01C 119.9 . . ?
C015 C012 H01C 119.9 . . ?
C012 C015 C00J 121.0(8) . . ?
C012 C015 H01G 119.5 . . ?
C00J C015 H01G 119.5 . . ?
C019 C016 C00Z 122.6(9) . . ?
C019 C016 H01H 118.7 . . ?
C00Z C016 H01H 118.7 . . ?
C012 C017 C00K 119.7(8) . . ?
C012 C017 H01I 120.2 . . ?
C00K C017 H01I 120.2 . . ?
C00H C018 C01M 122.9(11) . . ?
C00H C018 H01J 118.6 . . ?
C01M C018 H01J 118.6 . . ?
C01J C019 C016 119.0(8) . . ?
C01J C019 H01K 120.5 . . ?
C016 C019 H01K 120.5 . . ?
C01C C01A C00G 119.6(8) . . ?
C01C C01A H01L 120.2 . . ?
C00G C01A H01L 120.2 . . ?
C01K C01B C01H 124.3(11) . . ?
C01K C01B H01M 117.9 . . ?
C01H C01B H01M 117.9 . . ?
C010 C01C C01A 120.9(8) . . ?
C010 C01C H01N 119.5 . . ?
C01A C01C H01N 119.5 . . ?
C00H C01H C01B 114.1(12) . . ?
C00H C01H H01R 123.0 . . ?
C01B C01H H01R 123.0 . . ?
C019 C01J C00N 121.4(9) . . ?
C019 C01J H01T 119.3 . . ?
C00N C01J H01T 119.3 . . ?
C01M C01K C01B 119.0(13) . . ?
C01M C01K H01U 120.5 . . ?
C01B C01K H01U 120.5 . . ?
C01K C01M C018 122.7(15) . . ?
C01K C01M H01V 118.6 . . ?
C018 C01M H01V 118.6 . . ?
C4O1 O1 C1O1 110.2(14) . . ?
C4O2 O2 C1O2 106.0(14) . . ?
C2O2 C3O2 C4O2 101.6(16) . . ?
C2O2 C3O2 H3OA 111.5 . . ?
C4O2 C3O2 H3OA 111.5 . . ?
C2O2 C3O2 H3OB 111.5 . . ?
C4O2 C3O2 H3OB 111.5 . . ?
H3OA C3O2 H3OB 109.3 . . ?
O1 C4O1 C3O1 113.2(17) . . ?
O1 C4O1 H4OA 108.9 . . ?
C3O1 C4O1 H4OA 108.9 . . ?
O1 C4O1 H4OB 108.9 . . ?
C3O1 C4O1 H4OB 108.9 . . ?
H4OA C4O1 H4OB 107.8 . . ?
O1 C1O1 C2O1 103.0(15) . . ?
O1 C1O1 H1OA 111.2 . . ?
C2O1 C1O1 H1OA 111.2 . . ?
O1 C1O1 H1OB 111.2 . . ?
C2O1 C1O1 H1OB 111.2 . . ?
H1OA C1O1 H1OB 109.1 . . ?
O2 C4O2 C3O2 112.0(17) . . ?
O2 C4O2 H4OC 109.2 . . ?
C3O2 C4O2 H4OC 109.2 . . ?
O2 C4O2 H4OD 109.2 . . ?
C3O2 C4O2 H4OD 109.2 . . ?
H4OC C4O2 H4OD 107.9 . . ?
C1O2 C2O2 C3O2 104.0(17) . . ?
C1O2 C2O2 H2OA 111.0 . . ?
C3O2 C2O2 H2OA 111.0 . . ?
C1O2 C2O2 H2OB 111.0 . . ?
C3O2 C2O2 H2OB 111.0 . . ?
H2OA C2O2 H2OB 109.0 . . ?
O2 C1O2 C2O2 110.8(18) . . ?
O2 C1O2 H1OC 109.5 . . ?
C2O2 C1O2 H1OC 109.5 . . ?
O2 C1O2 H1OD 109.5 . . ?
C2O2 C1O2 H1OD 109.5 . . ?
H1OC C1O2 H1OD 108.1 . . ?
C4O1 C3O1 C2O1 103.3(15) . . ?
C4O1 C3O1 H3OC 111.1 . . ?
C2O1 C3O1 H3OC 111.1 . . ?
C4O1 C3O1 H3OD 111.1 . . ?
C2O1 C3O1 H3OD 111.1 . . ?
H3OC C3O1 H3OD 109.1 . . ?
O3 C4O3 C1O3 97(2) . . ?
O3 C4O3 H4OE 112.4 . . ?
C1O3 C4O3 H4OE 112.4 . . ?
O3 C4O3 H4OF 112.4 . . ?
C1O3 C4O3 H4OF 112.4 . . ?
H4OE C4O3 H4OF 109.9 . . ?
C4O3 C1O3 C2O3 106(2) . . ?
C4O3 C1O3 H1OE 110.6 . . ?
C2O3 C1O3 H1OE 110.6 . . ?
C4O3 C1O3 H1OF 110.6 . . ?
C2O3 C1O3 H1OF 110.6 . . ?
H1OE C1O3 H1OF 108.8 . . ?
C3O3 C2O3 C1O3 106(3) . . ?
C3O3 C2O3 H2OE 110.5 . . ?
C1O3 C2O3 H2OE 110.5 . . ?
C3O3 C2O3 H2OF 110.5 . . ?
C1O3 C2O3 H2OF 110.5 . . ?
H2OE C2O3 H2OF 108.7 . . ?
O3 C3O3 C2O3 101(3) . . ?
O3 C3O3 H3OE 111.6 . . ?
C2O3 C3O3 H3OE 111.6 . . ?
O3 C3O3 H3OF 111.6 . . ?
C2O3 C3O3 H3OF 111.6 . . ?
H3OE C3O3 H3OF 109.4 . . ?
C4O3 O3 C3O3 107(2) . . ?
C3O1 C2O1 C1O1 107.0(15) . . ?
C3O1 C2O1 H2OC 110.3 . . ?
C1O1 C2O1 H2OC 110.3 . . ?
C3O1 C2O1 H2OD 110.3 . . ?
C1O1 C2O1 H2OD 110.3 . . ?
H2OC C2O1 H2OD 108.6 . . ?

_refine_diff_density_max         1.601
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.147



####################################################################### 
# 
# 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_MG59_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1540278'
_audit_update_record             
;
2017-03-26 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H46 B Ni O2 P4, 1.5(C4 H8 O), Br'
_chemical_formula_sum            'C58 H58 B Br Ni O3.50 P4'
_chemical_formula_weight         1084.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.5199(6)
_cell_length_b                   13.4032(6)
_cell_length_c                   25.3996(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.7900(10)
_cell_angle_gamma                90
_cell_volume                     5584.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1352
_cell_measurement_theta_min      4
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.288
_exptl_absorpt_coefficient_mu    1.220
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0672
_exptl_absorpt_correction_T_max  0.0960
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70947
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         26.728
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11812
_reflns_number_gt                9409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0897P)²+10.3372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11812
_refine_ls_number_parameters     624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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
Br1 Br 0.01813(2) 0.40217(3) 0.31433(2) 0.02819(11) Uani 1 1 d . . . . .
Ni1 Ni 0.29757(2) 0.27445(3) 0.45138(2) 0.01973(11) Uani 1 1 d . . . . .
P1 P 0.18977(5) 0.34311(6) 0.48105(3) 0.01795(17) Uani 1 1 d . . . . .
O1 O 0.2747(2) 0.0629(2) 0.47475(14) 0.0606(10) Uani 1 1 d . . . . .
C1 C 0.10317(19) 0.2564(2) 0.47454(13) 0.0202(6) Uani 1 1 d . . . . .
C01F C 0.1755(2) 0.3908(3) 0.18193(15) 0.0320(8) Uani 1 1 d . . . . .
H01A H 0.1450 0.4019 0.2127 0.038 Uiso 1 1 calc R U . . .
H01B H 0.1682 0.3204 0.1706 0.038 Uiso 1 1 calc R U . . .
C1O C 0.2842(2) 0.1453(3) 0.46570(15) 0.0337(8) Uani 1 1 d . . . . .
C01S C 0.1452(3) 0.4597(4) 0.13728(18) 0.0507(12) Uani 1 1 d . . . . .
H01C H 0.1069 0.4248 0.1105 0.061 Uiso 1 1 calc R U . . .
H01D H 0.1172 0.5183 0.1506 0.061 Uiso 1 1 calc R U . . .
C01T C 0.2808(3) 0.4931(5) 0.1619(2) 0.0673(17) Uani 1 1 d . . . . .
H01E H 0.3360 0.4834 0.1513 0.081 Uiso 1 1 calc R U . . .
H01F H 0.2792 0.5580 0.1804 0.081 Uiso 1 1 calc R U . . .
C01U C 0.2184(3) 0.4900(5) 0.1149(2) 0.0664(16) Uani 1 1 d . . . . .
H01G H 0.2114 0.5564 0.0978 0.080 Uiso 1 1 calc R U . . .
H01H H 0.2331 0.4409 0.0885 0.080 Uiso 1 1 calc R U . . .
C2O C 0.3880(2) 0.3315(3) 0.48336(13) 0.0282(8) Uani 1 1 d . . . . .
C2 C 0.0783(2) 0.2174(3) 0.42462(14) 0.0282(8) Uani 1 1 d . . . . .
H2A H 0.1030 0.2404 0.3949 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0179(2) 0.1457(3) 0.41761(14) 0.0296(8) Uani 1 1 d . . . . .
H3A H 0.0016 0.1195 0.3832 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0188(2) 0.1116(3) 0.46052(15) 0.0269(7) Uani 1 1 d . . . . .
H4A H -0.0602 0.0622 0.4557 0.032 Uiso 1 1 calc R U . . .
C5 C 0.0051(2) 0.1499(3) 0.51012(14) 0.0269(7) Uani 1 1 d . . . . .
H5A H -0.0200 0.1270 0.5396 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0661(2) 0.2223(3) 0.51747(13) 0.0238(7) Uani 1 1 d . . . . .
H6A H 0.0823 0.2484 0.5519 0.029 Uiso 1 1 calc R U . . .
C7 C 0.20274(19) 0.3693(2) 0.55228(12) 0.0193(6) Uani 1 1 d . . . . .
C8 C 0.2652(2) 0.3191(3) 0.58335(13) 0.0240(7) Uani 1 1 d . . . . .
H8A H 0.3012 0.2771 0.5669 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2753(2) 0.3302(3) 0.63831(13) 0.0283(8) Uani 1 1 d . . . . .
H9A H 0.3171 0.2943 0.6592 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2251(2) 0.3930(3) 0.66253(13) 0.0278(8) Uani 1 1 d . . . . .
H10A H 0.2329 0.4013 0.6999 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1630(2) 0.4442(3) 0.63226(13) 0.0260(7) Uani 1 1 d . . . . .
H11A H 0.1286 0.4879 0.6489 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1513(2) 0.4314(3) 0.57780(13) 0.0233(7) Uani 1 1 d . . . . .
H12A H 0.1078 0.4652 0.5574 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2162(2) 0.6209(2) 0.51220(13) 0.0212(7) Uani 1 1 d . . . . .
C14 C 0.2942(2) 0.6161(3) 0.53948(14) 0.0277(8) Uani 1 1 d . . . . .
H14A H 0.3369 0.5848 0.5237 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3095(2) 0.6570(3) 0.58974(14) 0.0329(8) Uani 1 1 d . . . . .
H15A H 0.3629 0.6545 0.6082 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2471(3) 0.7013(3) 0.61297(15) 0.0364(9) Uani 1 1 d . . . . .
H16A H 0.2577 0.7294 0.6474 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1692(3) 0.7050(3) 0.58628(15) 0.0362(9) Uani 1 1 d . . . . .
H17A H 0.1263 0.7344 0.6027 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1537(2) 0.6656(3) 0.53534(14) 0.0281(8) Uani 1 1 d . . . . .
H18A H 0.1005 0.6694 0.5166 0.034 Uiso 1 1 calc R U . . .
C19 C 0.13091(19) 0.6599(3) 0.40930(12) 0.0211(7) Uani 1 1 d . . . . .
C20 C 0.1622(2) 0.7564(3) 0.40719(14) 0.0282(8) Uani 1 1 d . . . . .
H20A H 0.2138 0.7722 0.4260 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1177(2) 0.8291(3) 0.37760(15) 0.0337(8) Uani 1 1 d . . . . .
H21A H 0.1389 0.8948 0.3762 0.040 Uiso 1 1 calc R U . . .
C22 C 0.0424(2) 0.8062(3) 0.35007(14) 0.0307(8) Uani 1 1 d . . . . .
H22A H 0.0127 0.8557 0.3291 0.037 Uiso 1 1 calc R U . . .
C23 C 0.0107(2) 0.7109(3) 0.35317(13) 0.0271(7) Uani 1 1 d . . . . .
H23A H -0.0413 0.6957 0.3349 0.032 Uiso 1 1 calc R U . . .
C24 C 0.0546(2) 0.6376(3) 0.38279(13) 0.0233(7) Uani 1 1 d . . . . .
H24A H 0.0326 0.5724 0.3849 0.028 Uiso 1 1 calc R U . . .
C25 C 0.40672(19) 0.5059(2) 0.33599(13) 0.0197(6) Uani 1 1 d . . . . .
C26 C 0.4252(2) 0.4783(3) 0.28596(13) 0.0242(7) Uani 1 1 d . . . . .
H26A H 0.3827 0.4636 0.2585 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5061(2) 0.4723(3) 0.27627(15) 0.0287(8) Uani 1 1 d . . . . .
H27A H 0.5190 0.4527 0.2423 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5678(2) 0.4948(3) 0.31591(16) 0.0316(8) Uani 1 1 d . . . . .
H28A H 0.6231 0.4903 0.3092 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5495(2) 0.5239(3) 0.36534(15) 0.0315(8) Uani 1 1 d . . . . .
H29A H 0.5922 0.5409 0.3922 0.038 Uiso 1 1 calc R U . . .
C30 C 0.4691(2) 0.5284(3) 0.37589(14) 0.0260(7) Uani 1 1 d . . . . .
H30A H 0.4567 0.5468 0.4102 0.031 Uiso 1 1 calc R U . . .
C31 C 0.25430(19) 0.6039(2) 0.30204(12) 0.0185(6) Uani 1 1 d . . . . .
C32 C 0.1722(2) 0.5978(3) 0.28108(13) 0.0233(7) Uani 1 1 d . . . . .
H32A H 0.1405 0.5417 0.2887 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1374(2) 0.6743(3) 0.24915(14) 0.0279(8) Uani 1 1 d . . . . .
H33A H 0.0817 0.6699 0.2347 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1828(2) 0.7566(3) 0.23824(13) 0.0280(8) Uani 1 1 d . . . . .
H34A H 0.1584 0.8088 0.2166 0.034 Uiso 1 1 calc R U . . .
C35 C 0.2647(2) 0.7629(3) 0.25910(14) 0.0276(7) Uani 1 1 d . . . . .
H35A H 0.2962 0.8191 0.2513 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3001(2) 0.6871(2) 0.29121(13) 0.0215(7) Uani 1 1 d . . . . .
H36A H 0.3556 0.6920 0.3058 0.026 Uiso 1 1 calc R U . . .
C37 C 0.38956(19) 0.2527(2) 0.33788(13) 0.0209(7) Uani 1 1 d . . . . .
C38 C 0.4581(2) 0.2269(3) 0.37196(15) 0.0291(8) Uani 1 1 d . . . . .
H38A H 0.4568 0.2317 0.4092 0.035 Uiso 1 1 calc R U . . .
C39 C 0.5287(2) 0.1942(3) 0.35259(17) 0.0385(9) Uani 1 1 d . . . . .
H39A H 0.5747 0.1749 0.3765 0.046 Uiso 1 1 calc R U . . .
C40 C 0.5319(2) 0.1897(3) 0.29887(17) 0.0378(9) Uani 1 1 d . . . . .
H40A H 0.5807 0.1692 0.2856 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4640(3) 0.2152(3) 0.26404(16) 0.0356(9) Uani 1 1 d . . . . .
H41A H 0.4662 0.2117 0.2269 0.043 Uiso 1 1 calc R U . . .
C42 C 0.3927(2) 0.2457(3) 0.28320(14) 0.0267(7) Uani 1 1 d . . . . .
H42A H 0.3461 0.2619 0.2592 0.032 Uiso 1 1 calc R U . . .
C43 C 0.23157(19) 0.1826(2) 0.32896(12) 0.0197(6) Uani 1 1 d . . . . .
C44 C 0.2631(2) 0.0856(3) 0.33396(14) 0.0264(7) Uani 1 1 d . . . . .
H44A H 0.3149 0.0745 0.3536 0.032 Uiso 1 1 calc R U . . .
C45 C 0.2195(2) 0.0057(3) 0.31057(14) 0.0305(8) Uani 1 1 d . . . . .
H45A H 0.2417 -0.0596 0.3141 0.037 Uiso 1 1 calc R U . . .
C46 C 0.1432(2) 0.0207(3) 0.28192(13) 0.0272(7) Uani 1 1 d . . . . .
H46A H 0.1130 -0.0340 0.2659 0.033 Uiso 1 1 calc R U . . .
C47 C 0.1121(2) 0.1161(3) 0.27712(13) 0.0248(7) Uani 1 1 d . . . . .
H47A H 0.0600 0.1268 0.2579 0.030 Uiso 1 1 calc R U . . .
C48 C 0.15579(19) 0.1971(3) 0.29986(12) 0.0211(7) Uani 1 1 d . . . . .
H48A H 0.1338 0.2625 0.2955 0.025 Uiso 1 1 calc R U . . .
C49 C 0.13679(18) 0.4550(2) 0.45013(12) 0.0190(6) Uani 1 1 d . . . . .
H49A H 0.1136 0.4368 0.4137 0.023 Uiso 1 1 calc R U . . .
H49B H 0.0904 0.4705 0.4701 0.023 Uiso 1 1 calc R U . . .
C50 C 0.25431(19) 0.3926(2) 0.32721(12) 0.0177(6) Uani 1 1 d . . . . .
H50A H 0.2610 0.3823 0.2894 0.021 Uiso 1 1 calc R U . . .
H50B H 0.1951 0.3977 0.3297 0.021 Uiso 1 1 calc R U . . .
C101 C 0.5367(8) 0.8970(10) 0.4246(5) 0.0698(13) Uani 0.5 1 d . . P . .
H10B H 0.5555 0.9649 0.4168 0.084 Uiso 0.5 1 calc R U P . .
H10C H 0.5754 0.8671 0.4530 0.084 Uiso 0.5 1 calc R U P . .
C102 C 0.5283(8) 0.8357(10) 0.3779(5) 0.0698(13) Uani 0.5 1 d . . P . .
H10D H 0.5715 0.8533 0.3557 0.084 Uiso 0.5 1 calc R U P . .
H10E H 0.5358 0.7648 0.3884 0.084 Uiso 0.5 1 calc R U P . .
O4 O 0.4616(5) 0.8457(6) 0.3518(3) 0.0698(13) Uani 0.5 1 d . . P . .
C104 C 0.4002(8) 0.8625(10) 0.3981(4) 0.0698(13) Uani 0.5 1 d . . P . .
H10F H 0.3567 0.9113 0.3866 0.084 Uiso 0.5 1 calc R U P . .
H10G H 0.3752 0.7989 0.4076 0.084 Uiso 0.5 1 calc R U P . .
B1 B 0.2994(2) 0.5555(3) 0.41971(15) 0.0202(7) Uani 1 1 d . . . . .
P2 P 0.19591(5) 0.56864(6) 0.44616(3) 0.01792(17) Uani 1 1 d . . . . .
O2 O 0.44567(16) 0.3659(2) 0.50494(11) 0.0427(7) Uani 1 1 d . . . . .
P3 P 0.30102(5) 0.51150(6) 0.34789(3) 0.01732(17) Uani 1 1 d . . . . .
O3 O 0.26032(16) 0.4127(2) 0.19582(10) 0.0371(6) Uani 1 1 d . . . . .
P4 P 0.29341(5) 0.28064(6) 0.36444(3) 0.01670(17) Uani 1 1 d . . . . .
C103 C 0.4540(7) 0.8992(10) 0.4397(5) 0.0698(13) Uani 0.5 1 d . . P . .
H10H H 0.4513 0.8577 0.4717 0.084 Uiso 0.5 1 calc R U P . .
H10I H 0.4390 0.9684 0.4480 0.084 Uiso 0.5 1 calc R U P . .
H2B1 H 0.3246(19) 0.630(3) 0.4204(13) 0.012(8) Uiso 1 1 d . . . . .
H1B1 H 0.334(3) 0.517(4) 0.4385(18) 0.041(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C2O 1.786(4) . ?
Ni1 C1O 1.788(4) . ?
Ni1 P4 2.2028(9) . ?
Ni1 P1 2.2143(9) . ?
P1 C7 1.831(3) . ?
P1 C1 1.836(3) . ?
P1 C49 1.863(3) . ?
O1 C1O 1.143(5) . ?
C1 C2 1.388(5) . ?
C1 C6 1.389(5) . ?
C01F O3 1.435(4) . ?
C01F C01S 1.502(6) . ?
C01F H01A 0.9900 . ?
C01F H01B 0.9900 . ?
C01S C01U 1.454(7) . ?
C01S H01C 0.9900 . ?
C01S H01D 0.9900 . ?
C01T O3 1.444(6) . ?
C01T C01U 1.483(7) . ?
C01T H01E 0.9900 . ?
C01T H01F 0.9900 . ?
C01U H01G 0.9900 . ?
C01U H01H 0.9900 . ?
C2O O2 1.139(4) . ?
C2 C3 1.381(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.396(5) . ?
C7 C12 1.401(5) . ?
C8 C9 1.394(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.377(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.383(5) . ?
C13 C14 1.390(5) . ?
C13 P2 1.812(3) . ?
C14 C15 1.385(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.389(5) . ?
C19 C20 1.395(5) . ?
C19 P2 1.814(3) . ?
C20 C21 1.387(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.387(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.390(5) . ?
C25 C26 1.392(5) . ?
C25 P3 1.809(3) . ?
C26 C27 1.390(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.379(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.388(5) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.393(5) . ?
C31 C32 1.399(5) . ?
C31 P3 1.810(3) . ?
C32 C33 1.389(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.396(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.388(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.385(5) . ?
C37 C42 1.399(5) . ?
C37 P4 1.836(3) . ?
C38 C39 1.390(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.373(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.387(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.387(5) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C48 1.390(4) . ?
C43 C44 1.400(5) . ?
C43 P4 1.834(3) . ?
C44 C45 1.384(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.393(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.377(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.390(5) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 P2 1.818(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 P3 1.820(3) . ?
C50 P4 1.849(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C101 C102 1.437(15) . ?
C101 C103 1.461(17) . ?
C101 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C102 O4 1.224(13) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
O4 C104 1.656(15) . ?
C104 C103 1.389(14) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
B1 P2 1.918(4) . ?
B1 P3 1.920(4) . ?
B1 H2B1 1.08(3) . ?
B1 H1B1 0.87(5) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?

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
C2O Ni1 C1O 116.02(18) . . ?
C2O Ni1 P4 111.41(11) . . ?
C1O Ni1 P4 104.51(12) . . ?
C2O Ni1 P1 109.31(12) . . ?
C1O Ni1 P1 102.08(13) . . ?
P4 Ni1 P1 113.24(3) . . ?
C7 P1 C1 102.09(15) . . ?
C7 P1 C49 104.85(15) . . ?
C1 P1 C49 98.61(14) . . ?
C7 P1 Ni1 114.29(11) . . ?
C1 P1 Ni1 110.84(11) . . ?
C49 P1 Ni1 123.22(10) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 P1 117.7(2) . . ?
C6 C1 P1 123.2(3) . . ?
O3 C01F C01S 106.8(3) . . ?
O3 C01F H01A 110.4 . . ?
C01S C01F H01A 110.4 . . ?
O3 C01F H01B 110.4 . . ?
C01S C01F H01B 110.4 . . ?
H01A C01F H01B 108.6 . . ?
O1 C1O Ni1 179.2(4) . . ?
C01U C01S C01F 104.4(4) . . ?
C01U C01S H01C 110.9 . . ?
C01F C01S H01C 110.9 . . ?
C01U C01S H01D 110.9 . . ?
C01F C01S H01D 110.9 . . ?
H01C C01S H01D 108.9 . . ?
O3 C01T C01U 105.7(4) . . ?
O3 C01T H01E 110.6 . . ?
C01U C01T H01E 110.6 . . ?
O3 C01T H01F 110.6 . . ?
C01U C01T H01F 110.6 . . ?
H01E C01T H01F 108.7 . . ?
C01S C01U C01T 102.9(4) . . ?
C01S C01U H01G 111.2 . . ?
C01T C01U H01G 111.2 . . ?
C01S C01U H01H 111.2 . . ?
C01T C01U H01H 111.2 . . ?
H01G C01U H01H 109.1 . . ?
O2 C2O Ni1 178.0(4) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C8 C7 C12 118.2(3) . . ?
C8 C7 P1 117.3(2) . . ?
C12 C7 P1 124.4(3) . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12A 119.5 . . ?
C7 C12 H12A 119.5 . . ?
C18 C13 C14 120.1(3) . . ?
C18 C13 P2 119.7(3) . . ?
C14 C13 P2 120.2(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C13 C18 C17 119.6(3) . . ?
C13 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C24 C19 C20 120.0(3) . . ?
C24 C19 P2 123.5(3) . . ?
C20 C19 P2 116.5(2) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C19 C24 C23 119.7(3) . . ?
C19 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C30 C25 C26 120.0(3) . . ?
C30 C25 P3 121.1(3) . . ?
C26 C25 P3 119.0(2) . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C25 C30 C29 119.6(3) . . ?
C25 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 P3 118.4(2) . . ?
C32 C31 P3 121.7(2) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C38 C37 C42 118.7(3) . . ?
C38 C37 P4 120.0(3) . . ?
C42 C37 P4 120.9(3) . . ?
C37 C38 C39 121.1(4) . . ?
C37 C38 H38A 119.5 . . ?
C39 C38 H38A 119.5 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C39 C40 C41 120.0(4) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C37 120.0(4) . . ?
C41 C42 H42A 120.0 . . ?
C37 C42 H42A 120.0 . . ?
C48 C43 C44 118.7(3) . . ?
C48 C43 P4 125.1(3) . . ?
C44 C43 P4 116.2(2) . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C47 C46 C45 119.0(3) . . ?
C47 C46 H46A 120.5 . . ?
C45 C46 H46A 120.5 . . ?
C46 C47 C48 121.2(3) . . ?
C46 C47 H47A 119.4 . . ?
C48 C47 H47A 119.4 . . ?
C47 C48 C43 120.1(3) . . ?
C47 C48 H48A 119.9 . . ?
C43 C48 H48A 119.9 . . ?
P2 C49 P1 117.98(16) . . ?
P2 C49 H49A 107.8 . . ?
P1 C49 H49A 107.8 . . ?
P2 C49 H49B 107.8 . . ?
P1 C49 H49B 107.8 . . ?
H49A C49 H49B 107.1 . . ?
P3 C50 P4 116.89(17) . . ?
P3 C50 H50A 108.1 . . ?
P4 C50 H50A 108.1 . . ?
P3 C50 H50B 108.1 . . ?
P4 C50 H50B 108.1 . . ?
H50A C50 H50B 107.3 . . ?
C102 C101 C103 103.1(10) . . ?
C102 C101 H10B 111.2 . . ?
C103 C101 H10B 111.2 . . ?
C102 C101 H10C 111.2 . . ?
C103 C101 H10C 111.2 . . ?
H10B C101 H10C 109.1 . . ?
O4 C102 C101 112.2(12) . . ?
O4 C102 H10D 109.2 . . ?
C101 C102 H10D 109.2 . . ?
O4 C102 H10E 109.2 . . ?
C101 C102 H10E 109.2 . . ?
H10D C102 H10E 107.9 . . ?
C102 O4 C104 102.5(9) . . ?
C103 C104 O4 101.5(9) . . ?
C103 C104 H10F 111.5 . . ?
O4 C104 H10F 111.5 . . ?
C103 C104 H10G 111.5 . . ?
O4 C104 H10G 111.5 . . ?
H10F C104 H10G 109.3 . . ?
P2 B1 P3 118.3(2) . . ?
P2 B1 H2B1 105.5(17) . . ?
P3 B1 H2B1 104.5(18) . . ?
P2 B1 H1B1 115(3) . . ?
P3 B1 H1B1 105(3) . . ?
H2B1 B1 H1B1 108(3) . . ?
C13 P2 C19 104.50(15) . . ?
C13 P2 C49 108.31(15) . . ?
C19 P2 C49 107.73(15) . . ?
C13 P2 B1 106.55(16) . . ?
C19 P2 B1 112.28(16) . . ?
C49 P2 B1 116.71(16) . . ?
C25 P3 C31 105.53(15) . . ?
C25 P3 C50 107.45(15) . . ?
C31 P3 C50 106.24(14) . . ?
C25 P3 B1 107.07(16) . . ?
C31 P3 B1 110.38(16) . . ?
C50 P3 B1 119.34(16) . . ?
C01F O3 C01T 107.3(3) . . ?
C43 P4 C37 97.41(15) . . ?
C43 P4 C50 100.94(14) . . ?
C37 P4 C50 104.06(15) . . ?
C43 P4 Ni1 114.52(10) . . ?
C37 P4 Ni1 115.77(11) . . ?
C50 P4 Ni1 120.72(10) . . ?
C104 C103 C101 109.0(11) . . ?
C104 C103 H10H 109.9 . . ?
C101 C103 H10H 109.9 . . ?
C104 C103 H10I 109.9 . . ?
C101 C103 H10I 109.9 . . ?
H10H C103 H10I 108.3 . . ?

_refine_diff_density_max         2.314
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.102



