# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_[1d]
_database_code_depnum_ccdc_archive 'CCDC 1938073'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2018-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H108 Co4 N24 O12 P4 S4, 8(B F4)'
_chemical_formula_sum            'C144 H108 B8 Co4 F32 N24 O12 P4 S4'
_chemical_formula_weight         3548.86
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   22.900(5)
_cell_length_b                   24.860(5)
_cell_length_c                   38.800(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22089(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      0.4
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             7184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.836
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            192192
_diffrn_reflns_point_group_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.818
_diffrn_reflns_theta_min         0.973
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.876
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'φ scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.831
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                19966
_reflns_number_total             32756
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1739
_refine_ls_number_reflns         32756
_refine_ls_number_restraints     2224
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.1009
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2807
_refine_ls_wR_factor_ref         0.3107
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(3)
 0.47(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 F112, F113, F114, F115, B111
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F122, F123, F124, F125, B121
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F152, F153, F154, F155, B151
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F132, F133, F134, F135, B131
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
F142 \\sim F143 \\sim F144 \\sim F145 \\sim B141: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
F112 \\sim F113 \\sim F114 \\sim F115 \\sim B111: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
F122 \\sim F123 \\sim F124 \\sim F125 \\sim B121: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
C223 \\sim N224 \\sim C219 \\sim C220 \\sim C221 \\sim C222: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
N144 \\sim C139 \\sim C140 \\sim C141 \\sim C142 \\sim C143: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
F182 \\sim F183 \\sim F184 \\sim F185 \\sim B181: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
F152 \\sim F153 \\sim F154 \\sim F155 \\sim B151: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
F132 \\sim F133 \\sim F134 \\sim F135 \\sim B131: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
F172 \\sim F173 \\sim F174 \\sim F175 \\sim B171: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C141) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.05
5. Rigid body (RIGU) restrains
 C141, Co1, N117, N217, N317, N124, N224, N324, C114, C118, C214, C218, C314,
 C318, C119, C123, C223, C219, C323, C319, C115, C113, H118, C215, C213, H218,
 C313, C315, H318, C120, C122, H123, H223, C222, C220, C322, H323, C320, H115,
 C116, H113, C112, C216, H215, H213, C212, H313, C312, C316, H315, H120, C121,
 H122, C221, H222, H220, C321, H322, H320, C111, H116, H112, H216, C211, H212,
 H312, C311, H316, H121, H221, H321, O11, O21, O31, P1, P2, P3, S1, O12, O13,
 S2, O22, O23, S3, O32, O33, C131, C151, C231, C251, C331, C351, C132, C136,
 C152, C156, C232, C236, C252, C256, C336, C332, C352, C356, C133, H132, H136,
 C135, C153, H152, C155, H156, C233, H232, H236, C235, C253, H252, H256, C255,
 H336, C335, C333, H332, C353, H352, C355, H356, H133, C134, H135, C154, H153,
 H155, C234, H233, H235, H253, C254, H255, H335, C334, H333, C354, H353, H355,
 N137, N157, N237, N257, N337, N357, Co2, C138, Co3, C158, C238, Co4, C258,
 C338, C358, N344, N417, N144, N424, H138, C139, N437, N164, N244, N444, H158,
 C159, H238, C239, N457, N264, N364, N464, H258, C259, C339, H338, H358, C359,
 C343, C414, C418, C143, C419, C423, C140, C434, C438, C163, C243, C439, C443,
 C160, C240, C454, C458, C263, C363, C459, C463, C260, C340, C360, C342, H343,
 C415, C413, H418, H143, C142, C420, H423, C422, H140, C435, C433, H438, C162,
 H163, H243, C242, C440, C442, H443, H160, C161, C241, H240, C455, C453, H458,
 C262, H263, C362, H363, C460, H463, C462, H260, C261, H340, C341, H360, C361,
 H342, C416, H415, H413, C412, H142, C421, H420, H422, H141, C436, H435, H433,
 C432, H162, H242, C441, H440, H442, H161, H241, H455, C456, C452, H453, H262,
 H362, C461, H460, H462, H261, H341, H361, C411, H416, H412, H421, C431, H436,
 H432, H441, H456, C451, H452, H461, O41, O42, O43, P4, S4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F182, F183, F184, F185, B181
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F162, F163, F164, F165, B161, F172, F173, F174, F175, B171
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6.a Free rotating group:
 B141(F142,F143,F144,F145), B161(F162,F163,F164,F165), B111(F112,F113,F114,
 F115), B151(F152,F153,F154,F155), B171(F172,F173,F174,F175), B131(F132,F133,
 F134,F135), B181(F182,F183,F184,F185)
6.b Aromatic/amide H refined with riding coordinates:
 C340(H340), C341(H341), C342(H342), C343(H343), C115(H115), C113(H113),
 C112(H112), C116(H116), C118(H118), C120(H120), C121(H121), C122(H122),
 C123(H123), C133(H133), C132(H132), C136(H136), C135(H135), C138(H138),
 C141(H141), C140(H140), C143(H143), C142(H142), C155(H155), C153(H153),
 C152(H152), C156(H156), C158(H158), C162(H162), C163(H163), C160(H160),
 C161(H161), C216(H216), C215(H215), C213(H213), C212(H212), C218(H218),
 C223(H223), C220(H220), C221(H221), C222(H222), C233(H233), C232(H232),
 C236(H236), C235(H235), C238(H238), C241(H241), C240(H240), C243(H243),
 C242(H242), C253(H253), C252(H252), C256(H256), C255(H255), C258(H258),
 C262(H262), C263(H263), C260(H260), C261(H261), C313(H313), C312(H312),
 C316(H316), C315(H315), C318(H318), C321(H321), C322(H322), C323(H323),
 C320(H320), C336(H336), C335(H335), C333(H333), C332(H332), C338(H338),
 C355(H355), C353(H353), C352(H352), C356(H356), C358(H358), C362(H362),
 C363(H363), C360(H360), C361(H361), C416(H416), C415(H415), C413(H413),
 C412(H412), C418(H418), C421(H421), C420(H420), C423(H423), C422(H422),
 C436(H436), C435(H435), C433(H433), C432(H432), C438(H438), C442(H442),
 C441(H441), C440(H440), C443(H443), C455(H455), C456(H456), C452(H452),
 C453(H453), C458(H458), C461(H461), C460(H460), C463(H463), C462(H462)
6.c Fitted hexagon refined as free rotating group:
 N344(C339,C340,C341,C342,C343), C115(C114,C113,C112,C111,C116), C119(C120,
 C121,C122,C123,N124), C133(C132,C131,C136,C135,C134), C141(C140,C139,N144,C143,
 C142), C155(C154,C153,C152,C151,C156), C162(C163,N164,C159,C160,C161),
 C216(C215,C214,C213,C212,C211), C223(N224,C219,C220,C221,C222), C234(C233,C232,
 C231,C236,C235), C241(C240,C239,N244,C243,C242), C253(C252,C251,C256,C255,
 C254), C262(C263,N264,C259,C260,C261), C313(C312,C311,C316,C315,C314),
 C321(C322,C323,N324,C319,C320), C331(C336,C335,C334,C333,C332), C355(C354,C353,
 C352,C351,C356), C362(C363,N364,C359,C360,C361), C411(C416,C415,C414,C413,
 C412), C421(C420,C419,N424,C423,C422), C431(C436,C435,C434,C433,C432),
 C442(C441,C440,C439,N444,C443), C455(C456,C451,C452,C453,C454), C461(C460,C459,
 N464,C463,C462)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.04391(8) 0.43589(9) 0.29567(5) 0.1186(6) Uani 1 1 d . U . . .
Co2 Co 0.60130(8) 0.58894(8) 0.27173(5) 0.1043(5) Uani 1 1 d . U . . .
Co3 Co 0.21300(8) 0.74502(6) 0.53263(5) 0.1063(5) Uani 1 1 d . U . . .
Co4 Co 0.45834(7) 0.26202(6) 0.51584(4) 0.0899(5) Uani 1 1 d . U . . .
S1 S 0.2408(2) 0.6601(2) 0.28948(14) 0.1543(16) Uani 1 1 d . U . . .
S2 S 0.25048(17) 0.46055(17) 0.44194(12) 0.1234(12) Uani 1 1 d . U . . .
S3 S 0.3604(2) 0.45073(15) 0.37322(10) 0.1187(11) Uani 1 1 d . U . . .
S4 S 0.3910(2) 0.5685(2) 0.42503(16) 0.1570(17) Uani 1 1 d . U . . .
P1 P 0.2700(2) 0.65671(19) 0.33629(13) 0.1271(12) Uani 1 1 d . U . . .
P2 P 0.18808(14) 0.44127(13) 0.47245(10) 0.1004(9) Uani 1 1 d . U . . .
P3 P 0.37436(17) 0.39044(14) 0.34340(10) 0.1054(9) Uani 1 1 d . U . . .
P4 P 0.4653(2) 0.57059(15) 0.45450(13) 0.1315(14) Uani 1 1 d . U . . .
O11 O 0.2516(5) 0.6103(5) 0.3556(3) 0.140(3) Uani 1 1 d . U . . .
O12 O 0.3347(5) 0.6635(5) 0.3405(3) 0.137(3) Uani 1 1 d . U . . .
O13 O 0.2445(5) 0.7104(4) 0.3568(3) 0.129(3) Uani 1 1 d . U . . .
O21 O 0.1552(4) 0.3876(3) 0.4616(2) 0.104(2) Uani 1 1 d . U . . .
O22 O 0.1343(4) 0.4790(3) 0.4760(2) 0.105(2) Uani 1 1 d . U . . .
O23 O 0.2052(4) 0.4284(3) 0.5110(2) 0.107(2) Uani 1 1 d . U . . .
O31 O 0.3535(4) 0.3964(4) 0.3058(2) 0.108(2) Uani 1 1 d . U . . .
O32 O 0.4421(4) 0.3732(3) 0.3397(2) 0.102(2) Uani 1 1 d . U . . .
O33 O 0.3480(4) 0.3341(3) 0.3539(2) 0.105(2) Uani 1 1 d . U . . .
O41 O 0.5030(4) 0.6214(4) 0.4446(3) 0.116(2) Uani 1 1 d . U . . .
O42 O 0.4587(4) 0.5779(3) 0.4940(3) 0.126(2) Uani 1 1 d . U . . .
O43 O 0.5118(5) 0.5265(4) 0.4488(3) 0.132(3) Uani 1 1 d . U . . .
N117 N 0.0426(5) 0.4929(5) 0.3353(3) 0.112(3) Uani 1 1 d . U . . .
N137 N 0.5101(4) 0.5772(4) 0.2590(3) 0.101(2) Uani 1 1 d . U . . .
N157 N 0.2735(4) 0.7710(4) 0.4927(3) 0.105(2) Uani 1 1 d . U . . .
N217 N 0.0707(5) 0.3656(5) 0.3273(3) 0.115(2) Uani 1 1 d . U . . .
N237 N 0.1536(5) 0.6993(4) 0.4994(3) 0.114(3) Uani 1 1 d . U . . .
N257 N 0.4177(4) 0.3279(3) 0.5427(3) 0.088(2) Uani 1 1 d . U . . .
N317 N 0.1254(5) 0.4629(6) 0.2717(3) 0.118(3) Uani 1 1 d . U . . .
N337 N 0.6139(4) 0.5208(4) 0.3051(3) 0.100(2) Uani 1 1 d . U . . .
N344 N 0.6922(3) 0.5901(4) 0.2815(2) 0.112(3) Uani 1 1 d . U . . .
C339 C 0.7066(3) 0.5535(3) 0.3072(2) 0.108(3) Uani 1 1 d G U . . .
C340 C 0.7637(3) 0.5502(4) 0.3191(2) 0.112(3) Uani 1 1 d G U . . .
H340 H 0.7735 0.5252 0.3367 0.134 Uiso 1 1 calc R U . . .
C341 C 0.8065(3) 0.5834(4) 0.3053(3) 0.125(4) Uani 1 1 d G U . . .
H341 H 0.8455 0.5812 0.3134 0.150 Uiso 1 1 calc R U . . .
C342 C 0.7921(3) 0.6200(4) 0.2795(3) 0.136(5) Uani 1 1 d G U . . .
H342 H 0.8213 0.6427 0.2701 0.163 Uiso 1 1 calc R U . . .
C343 C 0.7350(3) 0.6233(4) 0.2676(3) 0.136(5) Uani 1 1 d G U . . .
H343 H 0.7251 0.6483 0.2501 0.163 Uiso 1 1 calc R U . . .
N357 N 0.3888(4) 0.2399(4) 0.4819(3) 0.094(2) Uani 1 1 d . U . . .
N417 N 0.5830(5) 0.6480(5) 0.3114(3) 0.108(2) Uani 1 1 d . U . . .
N437 N 0.2586(4) 0.6773(4) 0.5512(3) 0.099(2) Uani 1 1 d . U . . .
N457 N 0.5065(5) 0.3063(4) 0.4775(3) 0.100(2) Uani 1 1 d . U . . .
C115 C 0.0927(4) 0.5825(4) 0.3444(3) 0.147(6) Uani 1 1 d . U . . .
H115 H 0.0572 0.6007 0.3394 0.177 Uiso 1 1 calc R U . . .
C114 C 0.0933(3) 0.5268(4) 0.3476(3) 0.116(3) Uani 1 1 d G U . . .
C113 C 0.1452(4) 0.5003(3) 0.3550(3) 0.121(4) Uani 1 1 d G U . . .
H113 H 0.1456 0.4622 0.3572 0.145 Uiso 1 1 calc R U . . .
C112 C 0.1965(3) 0.5294(4) 0.3592(3) 0.124(4) Uani 1 1 d G U . . .
H112 H 0.2320 0.5112 0.3642 0.149 Uiso 1 1 calc R U . . .
C111 C 0.1959(4) 0.5851(4) 0.3560(3) 0.134(4) Uani 1 1 d G U . . .
C116 C 0.1440(5) 0.6116(3) 0.3486(3) 0.135(5) Uani 1 1 d G U . . .
H116 H 0.1436 0.6497 0.3464 0.162 Uiso 1 1 calc R U . . .
C118 C -0.0062(6) 0.5033(5) 0.3483(3) 0.101(3) Uani 1 1 d . U . . .
H118 H -0.0114 0.5329 0.3635 0.121 Uiso 1 1 calc R U . . .
C119 C -0.0537(3) 0.4687(3) 0.3395(2) 0.104(3) Uani 1 1 d . U . . .
C120 C -0.1099(3) 0.4735(3) 0.3526(2) 0.107(3) Uani 1 1 d G U . . .
H120 H -0.1187 0.5010 0.3688 0.128 Uiso 1 1 calc R U . . .
C121 C -0.1533(3) 0.4379(4) 0.3422(2) 0.106(3) Uani 1 1 d G U . . .
H121 H -0.1917 0.4411 0.3512 0.127 Uiso 1 1 calc R U . . .
C122 C -0.1404(3) 0.3976(3) 0.3186(2) 0.114(3) Uani 1 1 d G U . . .
H122 H -0.1701 0.3732 0.3114 0.137 Uiso 1 1 calc R U . . .
C123 C -0.0842(3) 0.3928(3) 0.3054(2) 0.122(4) Uani 1 1 d G U . . .
H123 H -0.0755 0.3653 0.2892 0.147 Uiso 1 1 calc R U . . .
N124 N -0.0409(3) 0.4284(4) 0.3158(2) 0.116(3) Uani 1 1 d G U . . .
C133 C 0.4417(4) 0.6469(3) 0.2710(2) 0.106(3) Uani 1 1 d . U . . .
H133 H 0.4569 0.6681 0.2528 0.127 Uiso 1 1 calc R U . . .
C132 C 0.3969(4) 0.6669(3) 0.2916(3) 0.113(3) Uani 1 1 d G U . . .
H132 H 0.3816 0.7018 0.2873 0.136 Uiso 1 1 calc R U . . .
C131 C 0.3746(4) 0.6359(4) 0.3183(2) 0.123(4) Uani 1 1 d G U . . .
C136 C 0.3971(4) 0.5849(4) 0.3246(2) 0.122(4) Uani 1 1 d G U . . .
H136 H 0.3819 0.5637 0.3428 0.147 Uiso 1 1 calc R U . . .
C135 C 0.4418(4) 0.5648(3) 0.3040(2) 0.111(3) Uani 1 1 d G U . . .
H135 H 0.4572 0.5300 0.3083 0.133 Uiso 1 1 calc R U . . .
C134 C 0.4641(4) 0.5959(3) 0.2773(2) 0.109(3) Uani 1 1 d G U . . .
C138 C 0.5031(7) 0.5547(7) 0.2295(4) 0.121(4) Uani 1 1 d . U . . .
H138 H 0.4652 0.5516 0.2199 0.145 Uiso 1 1 calc R U . . .
C141 C 0.5999(6) 0.4806(7) 0.1661(3) 0.214(7) Uani 1 1 d . U . . .
H141 H 0.5971 0.4602 0.1454 0.257 Uiso 1 1 calc R U . . .
C140 C 0.5503(5) 0.5038(7) 0.1803(3) 0.173(6) Uani 1 1 d G U . . .
H140 H 0.5135 0.4994 0.1693 0.208 Uiso 1 1 calc R U . . .
C139 C 0.5544(4) 0.5336(5) 0.2105(3) 0.143(5) Uani 1 1 d G U . . .
N144 N 0.6082(4) 0.5401(4) 0.2265(2) 0.123(3) Uani 1 1 d G U . . .
C143 C 0.6579(4) 0.5168(6) 0.2124(3) 0.181(6) Uani 1 1 d G U . . .
H143 H 0.6947 0.5213 0.2233 0.218 Uiso 1 1 calc R U . . .
C142 C 0.6538(5) 0.4871(7) 0.1821(4) 0.190(7) Uani 1 1 d G U . . .
H142 H 0.6877 0.4712 0.1724 0.228 Uiso 1 1 calc R U . . .
C155 C 0.2524(5) 0.7916(3) 0.4334(3) 0.139(5) Uani 1 1 d . U . . .
H155 H 0.2456 0.8280 0.4397 0.167 Uiso 1 1 calc R U . . .
C154 C 0.2701(5) 0.7546(4) 0.4581(2) 0.115(3) Uani 1 1 d G U . . .
C153 C 0.2800(6) 0.7013(3) 0.4489(2) 0.149(6) Uani 1 1 d G U . . .
H153 H 0.2922 0.6760 0.4658 0.179 Uiso 1 1 calc R U . . .
C152 C 0.2723(6) 0.6851(3) 0.4149(3) 0.151(6) Uani 1 1 d G U . . .
H152 H 0.2791 0.6487 0.4086 0.182 Uiso 1 1 calc R U . . .
C151 C 0.2545(5) 0.7222(4) 0.3902(2) 0.127(4) Uani 1 1 d G U . . .
C156 C 0.2446(5) 0.7754(4) 0.3994(2) 0.130(4) Uani 1 1 d G U . . .
H156 H 0.2325 0.8007 0.3825 0.156 Uiso 1 1 calc R U . . .
C158 C 0.3066(6) 0.8110(5) 0.5047(4) 0.110(3) Uani 1 1 d . U . . .
H158 H 0.3323 0.8287 0.4892 0.132 Uiso 1 1 calc R U . . .
C162 C 0.3015(4) 0.8495(4) 0.6083(2) 0.128(4) Uani 1 1 d . U . . .
H162 H 0.3003 0.8570 0.6323 0.154 Uiso 1 1 calc R U . . .
C163 C 0.2651(4) 0.8104(3) 0.5944(2) 0.116(3) Uani 1 1 d G U . . .
H163 H 0.2390 0.7912 0.6089 0.139 Uiso 1 1 calc R U . . .
N164 N 0.2668(3) 0.7994(3) 0.5593(2) 0.108(2) Uani 1 1 d G U . . .
C159 C 0.3050(4) 0.8275(3) 0.53807(19) 0.111(3) Uani 1 1 d G U . . .
C160 C 0.3415(4) 0.8666(3) 0.5520(3) 0.134(4) Uani 1 1 d G U . . .
H160 H 0.3676 0.8859 0.5374 0.161 Uiso 1 1 calc R U . . .
C161 C 0.3397(4) 0.8776(3) 0.5871(3) 0.123(4) Uani 1 1 d G U . . .
H161 H 0.3646 0.9043 0.5966 0.147 Uiso 1 1 calc R U . . .
C216 C 0.1648(3) 0.3525(4) 0.4042(3) 0.133(5) Uani 1 1 d . U . . .
H216 H 0.2021 0.3384 0.4101 0.160 Uiso 1 1 calc R U . . .
C215 C 0.1437(4) 0.3466(4) 0.3708(2) 0.128(4) Uani 1 1 d G U . . .
H215 H 0.1665 0.3285 0.3539 0.153 Uiso 1 1 calc R U . . .
C214 C 0.0893(4) 0.3672(4) 0.36207(17) 0.108(3) Uani 1 1 d G U . . .
C213 C 0.0559(3) 0.3936(3) 0.3867(2) 0.102(3) Uani 1 1 d G U . . .
H213 H 0.0187 0.4077 0.3808 0.123 Uiso 1 1 calc R U . . .
C212 C 0.0770(3) 0.3995(3) 0.42012(18) 0.091(2) Uani 1 1 d G U . . .
H212 H 0.0542 0.4176 0.4370 0.109 Uiso 1 1 calc R U . . .
C211 C 0.1315(4) 0.3789(4) 0.42883(19) 0.117(3) Uani 1 1 d G U . . .
C218 C 0.0690(7) 0.3191(8) 0.3112(4) 0.132(4) Uani 1 1 d . U . . .
H218 H 0.0788 0.2856 0.3215 0.158 Uiso 1 1 calc R U . . .
C223 C 0.0274(6) 0.3794(4) 0.2254(3) 0.145(4) Uani 1 1 d . U . . .
H223 H 0.0187 0.4134 0.2155 0.174 Uiso 1 1 calc R U . . .
N224 N 0.0376(4) 0.3750(4) 0.2606(2) 0.126(3) Uani 1 1 d G U . . .
C219 C 0.0503(5) 0.3252(4) 0.2750(2) 0.129(4) Uani 1 1 d G U . . .
C220 C 0.0529(7) 0.2797(4) 0.2543(3) 0.159(5) Uani 1 1 d G U . . .
H220 H 0.0617 0.2457 0.2641 0.191 Uiso 1 1 calc R U . . .
C221 C 0.0428(7) 0.2841(4) 0.2191(3) 0.163(5) Uani 1 1 d G U . . .
H221 H 0.0446 0.2530 0.2049 0.195 Uiso 1 1 calc R U . . .
C222 C 0.0300(7) 0.3339(5) 0.2046(2) 0.174(6) Uani 1 1 d G U . . .
H222 H 0.0231 0.3368 0.1806 0.208 Uiso 1 1 calc R U . . .
C234 C 0.1504(4) 0.6435(2) 0.4936(2) 0.106(3) Uani 1 1 d . U . . .
C233 C 0.1439(5) 0.6090(3) 0.52154(19) 0.147(6) Uani 1 1 d G U . . .
H233 H 0.1430 0.6230 0.5443 0.176 Uiso 1 1 calc R U . . .
C232 C 0.1388(6) 0.5539(3) 0.5161(2) 0.134(5) Uani 1 1 d G U . . .
H232 H 0.1344 0.5303 0.5352 0.161 Uiso 1 1 calc R U . . .
C231 C 0.1402(5) 0.5334(2) 0.4828(2) 0.113(3) Uani 1 1 d G U . . .
C236 C 0.1467(5) 0.5679(3) 0.45491(19) 0.125(4) Uani 1 1 d G U . . .
H236 H 0.1476 0.5539 0.4321 0.150 Uiso 1 1 calc R U . . .
C235 C 0.1518(5) 0.6230(3) 0.4603(2) 0.124(4) Uani 1 1 d G U . . .
H235 H 0.1562 0.6466 0.4412 0.149 Uiso 1 1 calc R U . . .
C238 C 0.1203(6) 0.7313(6) 0.4826(5) 0.124(4) Uani 1 1 d . U . . .
H238 H 0.0979 0.7176 0.4640 0.149 Uiso 1 1 calc R U . . .
C241 C 0.0850(5) 0.8781(3) 0.4798(3) 0.151(6) Uani 1 1 d . U . . .
H241 H 0.0604 0.9027 0.4680 0.181 Uiso 1 1 calc R U . . .
C240 C 0.0799(4) 0.8232(4) 0.4737(3) 0.133(5) Uani 1 1 d G U . . .
H240 H 0.0519 0.8103 0.4577 0.160 Uiso 1 1 calc R U . . .
C239 C 0.1159(4) 0.7872(2) 0.4911(3) 0.125(4) Uani 1 1 d G U . . .
N244 N 0.1569(4) 0.8061(3) 0.5145(3) 0.118(3) Uani 1 1 d G U . . .
C243 C 0.1620(4) 0.8610(3) 0.5206(3) 0.119(4) Uani 1 1 d G U . . .
H243 H 0.1900 0.8739 0.5367 0.143 Uiso 1 1 calc R U . . .
C242 C 0.1260(5) 0.8970(2) 0.5033(3) 0.147(6) Uani 1 1 d G U . . .
H242 H 0.1295 0.9345 0.5075 0.177 Uiso 1 1 calc R U . . .
C253 C 0.3573(3) 0.4116(2) 0.5336(3) 0.118(4) Uani 1 1 d . U . . .
H253 H 0.3906 0.4336 0.5374 0.142 Uiso 1 1 calc R U . . .
C252 C 0.3040(3) 0.4349(2) 0.5252(3) 0.113(4) Uani 1 1 d G U . . .
H252 H 0.3009 0.4729 0.5232 0.136 Uiso 1 1 calc R U . . .
C251 C 0.2553(3) 0.4026(3) 0.5196(3) 0.101(3) Uani 1 1 d G U . . .
C256 C 0.2599(3) 0.3471(3) 0.5226(3) 0.117(4) Uani 1 1 d G U . . .
H256 H 0.2266 0.3250 0.5188 0.140 Uiso 1 1 calc R U . . .
C255 C 0.3132(3) 0.3237(2) 0.5310(3) 0.106(4) Uani 1 1 d G U . . .
H255 H 0.3163 0.2858 0.5330 0.127 Uiso 1 1 calc R U . . .
C254 C 0.3619(3) 0.3560(3) 0.5365(3) 0.101(3) Uani 1 1 d G U . . .
C258 C 0.4478(6) 0.3480(6) 0.5679(4) 0.116(4) Uani 1 1 d . U . . .
H258 H 0.4327 0.3767 0.5814 0.139 Uiso 1 1 calc R U . . .
C262 C 0.6089(3) 0.2773(4) 0.5869(3) 0.135(5) Uani 1 1 d . U . . .
H262 H 0.6454 0.2604 0.5911 0.162 Uiso 1 1 calc R U . . .
C263 C 0.5733(3) 0.2591(3) 0.5603(2) 0.119(4) Uani 1 1 d G U . . .
H263 H 0.5855 0.2299 0.5463 0.143 Uiso 1 1 calc R U . . .
N264 N 0.5198(3) 0.2838(3) 0.5542(2) 0.095(2) Uani 1 1 d G U . . .
C259 C 0.5020(3) 0.3267(3) 0.5747(3) 0.122(4) Uani 1 1 d G U . . .
C260 C 0.5376(4) 0.3448(4) 0.6013(3) 0.137(5) Uani 1 1 d G U . . .
H260 H 0.5254 0.3741 0.6153 0.164 Uiso 1 1 calc R U . . .
C261 C 0.5911(4) 0.3201(4) 0.6074(3) 0.150(6) Uani 1 1 d G U . . .
H261 H 0.6154 0.3325 0.6255 0.180 Uiso 1 1 calc R U . . .
C313 C 0.1951(3) 0.3945(3) 0.2849(3) 0.118(4) Uani 1 1 d . U . . .
H313 H 0.1645 0.3690 0.2828 0.141 Uiso 1 1 calc R U . . .
C312 C 0.2512(4) 0.3776(3) 0.2932(3) 0.120(4) Uani 1 1 d G U . . .
H312 H 0.2589 0.3405 0.2967 0.144 Uiso 1 1 calc R U . . .
C311 C 0.2960(3) 0.4150(4) 0.2962(3) 0.116(3) Uani 1 1 d G U . . .
C316 C 0.2847(3) 0.4693(3) 0.2910(3) 0.108(3) Uani 1 1 d G U . . .
H316 H 0.3153 0.4949 0.2932 0.130 Uiso 1 1 calc R U . . .
C315 C 0.2286(4) 0.4863(3) 0.2828(3) 0.125(4) Uani 1 1 d G U . . .
H315 H 0.2209 0.5234 0.2792 0.149 Uiso 1 1 calc R U . . .
C314 C 0.1838(3) 0.4489(4) 0.2797(3) 0.113(3) Uani 1 1 d G U . . .
C318 C 0.1177(8) 0.5097(9) 0.2513(5) 0.150(6) Uani 1 1 d . U . . .
H318 H 0.1502 0.5284 0.2420 0.180 Uiso 1 1 calc R U . . .
C321 C -0.0044(6) 0.5864(5) 0.2164(4) 0.172(7) Uani 1 1 d . U . . .
H321 H -0.0111 0.6158 0.2013 0.207 Uiso 1 1 calc R U . . .
C322 C -0.0512(4) 0.5598(5) 0.2315(3) 0.148(5) Uani 1 1 d G U . . .
H322 H -0.0900 0.5710 0.2266 0.178 Uiso 1 1 calc R U . . .
C323 C -0.0414(4) 0.5168(5) 0.2536(3) 0.139(5) Uani 1 1 d G U . . .
H323 H -0.0734 0.4986 0.2639 0.167 Uiso 1 1 calc R U . . .
N324 N 0.0154(4) 0.5004(4) 0.2607(3) 0.131(3) Uani 1 1 d G U . . .
C319 C 0.0623(3) 0.5270(6) 0.2456(4) 0.192(10) Uani 1 1 d G U . . .
C320 C 0.0524(5) 0.5700(7) 0.2235(5) 0.219(13) Uani 1 1 d G U . . .
H320 H 0.0845 0.5882 0.2132 0.262 Uiso 1 1 calc R U . . .
C331 C 0.4834(4) 0.4099(3) 0.3310(2) 0.104(3) Uani 1 1 d . U . . .
C336 C 0.5119(4) 0.4390(4) 0.35656(17) 0.113(3) Uani 1 1 d G U . . .
H336 H 0.5019 0.4338 0.3801 0.136 Uiso 1 1 calc R U . . .
C335 C 0.5551(4) 0.4757(3) 0.34769(19) 0.105(3) Uani 1 1 d G U . . .
H335 H 0.5746 0.4956 0.3652 0.125 Uiso 1 1 calc R U . . .
C334 C 0.5698(4) 0.4834(3) 0.3133(2) 0.107(3) Uani 1 1 d G U . . .
C333 C 0.5413(4) 0.4543(4) 0.28774(17) 0.115(4) Uani 1 1 d G U . . .
H333 H 0.5514 0.4595 0.2642 0.138 Uiso 1 1 calc R U . . .
C332 C 0.4981(4) 0.4175(4) 0.29661(19) 0.114(4) Uani 1 1 d G U . . .
H332 H 0.4786 0.3976 0.2792 0.136 Uiso 1 1 calc R U . . .
C338 C 0.6651(6) 0.5148(6) 0.3176(4) 0.109(4) Uani 1 1 d . U . . .
H338 H 0.6746 0.4862 0.3328 0.131 Uiso 1 1 calc R U . . .
C355 C 0.3296(4) 0.2981(4) 0.4447(2) 0.143(6) Uani 1 1 d . U . . .
H355 H 0.3036 0.3053 0.4632 0.172 Uiso 1 1 calc R U . . .
C354 C 0.3764(4) 0.2633(4) 0.44948(17) 0.095(3) Uani 1 1 d G U . . .
C353 C 0.4145(3) 0.2529(3) 0.4224(2) 0.105(3) Uani 1 1 d G U . . .
H353 H 0.4465 0.2291 0.4257 0.126 Uiso 1 1 calc R U . . .
C352 C 0.4058(3) 0.2773(3) 0.39058(18) 0.102(3) Uani 1 1 d G U . . .
H352 H 0.4319 0.2702 0.3721 0.122 Uiso 1 1 calc R U . . .
C351 C 0.3590(4) 0.3121(3) 0.38583(18) 0.102(3) Uani 1 1 d G U . . .
C356 C 0.3209(4) 0.3225(4) 0.4129(2) 0.130(5) Uani 1 1 d G U . . .
H356 H 0.2889 0.3463 0.4097 0.156 Uiso 1 1 calc R U . . .
C358 C 0.3535(5) 0.2026(4) 0.4949(3) 0.090(3) Uani 1 1 d . U . . .
H358 H 0.3203 0.1908 0.4823 0.108 Uiso 1 1 calc R U . . .
C362 C 0.3920(4) 0.1471(3) 0.59349(17) 0.115(4) Uani 1 1 d . U . . .
H362 H 0.4009 0.1354 0.6162 0.138 Uiso 1 1 calc R U . . .
C363 C 0.4240(3) 0.1884(3) 0.57851(19) 0.103(3) Uani 1 1 d G U . . .
H363 H 0.4549 0.2050 0.5910 0.124 Uiso 1 1 calc R U . . .
N364 N 0.4110(3) 0.2055(2) 0.54529(18) 0.092(2) Uani 1 1 d G U . . .
C359 C 0.3658(3) 0.1813(3) 0.52705(16) 0.091(2) Uani 1 1 d G U . . .
C360 C 0.3337(3) 0.1400(3) 0.5420(2) 0.107(3) Uani 1 1 d G U . . .
H360 H 0.3029 0.1234 0.5296 0.128 Uiso 1 1 calc R U . . .
C361 C 0.3468(4) 0.1229(3) 0.5753(2) 0.111(4) Uani 1 1 d G U . . .
H361 H 0.3249 0.0947 0.5855 0.133 Uiso 1 1 calc R U . . .
C411 C 0.5242(4) 0.6294(4) 0.41121(19) 0.110(3) Uani 1 1 d . U . . .
C416 C 0.5775(4) 0.6074(3) 0.4016(2) 0.104(3) Uani 1 1 d G U . . .
H416 H 0.6003 0.5883 0.4181 0.125 Uiso 1 1 calc R U . . .
C415 C 0.5976(3) 0.6132(4) 0.3680(2) 0.108(3) Uani 1 1 d G U . . .
H415 H 0.6340 0.5981 0.3615 0.130 Uiso 1 1 calc R U . . .
C414 C 0.5642(4) 0.6411(4) 0.34399(18) 0.113(3) Uani 1 1 d G U . . .
C413 C 0.5109(4) 0.6631(4) 0.3536(2) 0.134(4) Uani 1 1 d G U . . .
H413 H 0.4881 0.6822 0.3371 0.161 Uiso 1 1 calc R U . . .
C412 C 0.4908(3) 0.6573(4) 0.3872(3) 0.123(3) Uani 1 1 d G U . . .
H412 H 0.4544 0.6724 0.3937 0.147 Uiso 1 1 calc R U . . .
C418 C 0.5871(5) 0.6978(6) 0.2990(4) 0.111(3) Uani 1 1 d . U . . .
H418 H 0.5816 0.7276 0.3139 0.133 Uiso 1 1 calc R U . . .
C421 C 0.6277(8) 0.7640(4) 0.2182(3) 0.188(9) Uani 1 1 d . U . . .
H421 H 0.6350 0.7991 0.2094 0.225 Uiso 1 1 calc R U . . .
C420 C 0.6099(7) 0.7573(4) 0.2522(3) 0.163(6) Uani 1 1 d G U . . .
H420 H 0.6050 0.7878 0.2666 0.196 Uiso 1 1 calc R U . . .
C419 C 0.5992(5) 0.7060(4) 0.2649(2) 0.128(4) Uani 1 1 d G U . . .
N424 N 0.6063(4) 0.6614(3) 0.2437(2) 0.113(2) Uani 1 1 d G U . . .
C423 C 0.6241(5) 0.6681(4) 0.2098(2) 0.138(4) Uani 1 1 d G U . . .
H423 H 0.6289 0.6376 0.1953 0.165 Uiso 1 1 calc R U . . .
C422 C 0.6348(7) 0.7194(5) 0.1970(2) 0.183(8) Uani 1 1 d G U . . .
H422 H 0.6470 0.7240 0.1738 0.220 Uiso 1 1 calc R U . . .
C431 C 0.4080(3) 0.6024(3) 0.5068(3) 0.111(4) Uani 1 1 d . U . . .
C436 C 0.4092(3) 0.6570(3) 0.5145(2) 0.095(3) Uani 1 1 d G U . . .
H436 H 0.4431 0.6777 0.5096 0.114 Uiso 1 1 calc R U . . .
C435 C 0.3608(3) 0.6813(2) 0.5295(2) 0.097(3) Uani 1 1 d G U . . .
H435 H 0.3616 0.7186 0.5348 0.117 Uiso 1 1 calc R U . . .
C434 C 0.3112(3) 0.6511(3) 0.5367(3) 0.097(3) Uani 1 1 d G U . . .
C433 C 0.3100(3) 0.5965(3) 0.5289(3) 0.162(8) Uani 1 1 d G U . . .
H433 H 0.2761 0.5759 0.5338 0.194 Uiso 1 1 calc R U . . .
C432 C 0.3584(4) 0.5722(2) 0.5139(4) 0.177(10) Uani 1 1 d G U . . .
H432 H 0.3576 0.5349 0.5086 0.212 Uiso 1 1 calc R U . . .
C438 C 0.2397(7) 0.6587(6) 0.5811(4) 0.118(4) Uani 1 1 d . U . . .
H438 H 0.2616 0.6326 0.5934 0.142 Uiso 1 1 calc R U . . .
C442 C 0.0828(4) 0.7175(4) 0.6172(3) 0.148(5) Uani 1 1 d . U . . .
H442 H 0.0465 0.7312 0.6252 0.177 Uiso 1 1 calc R U . . .
C441 C 0.1086(5) 0.6740(5) 0.6338(3) 0.168(7) Uani 1 1 d G U . . .
H441 H 0.0899 0.6579 0.6531 0.202 Uiso 1 1 calc R U . . .
C440 C 0.1617(5) 0.6539(4) 0.6221(3) 0.137(5) Uani 1 1 d G U . . .
H440 H 0.1793 0.6242 0.6334 0.165 Uiso 1 1 calc R U . . .
C439 C 0.1890(3) 0.6774(4) 0.5939(3) 0.116(3) Uani 1 1 d G U . . .
N444 N 0.1632(3) 0.7209(3) 0.5773(2) 0.112(2) Uani 1 1 d G U . . .
C443 C 0.1101(4) 0.7409(3) 0.5890(3) 0.127(4) Uani 1 1 d G U . . .
H443 H 0.0925 0.7707 0.5776 0.153 Uiso 1 1 calc R U . . .
C455 C 0.5557(3) 0.3925(3) 0.4666(3) 0.148(6) Uani 1 1 d . U . . .
H455 H 0.5920 0.3747 0.4698 0.177 Uiso 1 1 calc R U . . .
C456 C 0.5544(3) 0.4470(3) 0.4586(3) 0.132(4) Uani 1 1 d G U . . .
H456 H 0.5899 0.4664 0.4562 0.158 Uiso 1 1 calc R U . . .
C451 C 0.5012(4) 0.4730(2) 0.4540(3) 0.117(3) Uani 1 1 d G U . . .
C452 C 0.4493(3) 0.4445(3) 0.4576(3) 0.126(4) Uani 1 1 d G U . . .
H452 H 0.4130 0.4623 0.4545 0.152 Uiso 1 1 calc R U . . .
C453 C 0.4506(3) 0.3900(3) 0.4656(3) 0.137(5) Uani 1 1 d G U . . .
H453 H 0.4151 0.3706 0.4680 0.165 Uiso 1 1 calc R U . . .
C454 C 0.5037(4) 0.3640(2) 0.4702(3) 0.097(3) Uani 1 1 d G U . . .
C458 C 0.5432(6) 0.2789(5) 0.4596(4) 0.104(3) Uani 1 1 d . U . . .
H458 H 0.5662 0.2953 0.4422 0.124 Uiso 1 1 calc R U . . .
C461 C 0.5855(3) 0.1324(3) 0.4567(2) 0.116(3) Uani 1 1 d . U . . .
H461 H 0.6110 0.1090 0.4446 0.139 Uiso 1 1 calc R U . . .
C460 C 0.5855(3) 0.1872(3) 0.4494(2) 0.111(3) Uani 1 1 d G U . . .
H460 H 0.6111 0.2011 0.4323 0.133 Uiso 1 1 calc R U . . .
C459 C 0.5482(3) 0.2215(2) 0.4671(2) 0.099(3) Uani 1 1 d G U . . .
N464 N 0.5108(3) 0.2010(2) 0.4921(2) 0.096(2) Uani 1 1 d G U . . .
C463 C 0.5107(3) 0.1463(3) 0.4994(2) 0.104(3) Uani 1 1 d G U . . .
H463 H 0.4852 0.1323 0.5165 0.125 Uiso 1 1 calc R U . . .
C462 C 0.5481(4) 0.1120(2) 0.4817(2) 0.108(3) Uani 1 1 d G U . . .
H462 H 0.5481 0.0745 0.4866 0.129 Uiso 1 1 calc R U . . .
B141 B 0.1902(5) 0.2193(4) 0.3079(2) 0.244(12) Uani 1 1 d . U . . .
F142 F 0.1338(5) 0.1978(6) 0.3100(4) 0.283(9) Uani 1 1 d G U . . .
F143 F 0.2281(6) 0.1810(6) 0.2935(4) 0.283(10) Uani 1 1 d G U . . .
F144 F 0.2098(7) 0.2330(6) 0.3410(3) 0.254(8) Uani 1 1 d G U . . .
F145 F 0.1894(8) 0.2654(6) 0.2871(4) 0.273(9) Uani 1 1 d G U . . .
B161 B 0.4812(9) 0.7693(6) 0.4961(7) 0.487(15) Uani 1 1 d . U . . .
F162 F 0.5143(11) 0.7223(8) 0.5006(10) 0.492(16) Uani 1 1 d G U . . .
F163 F 0.5169(12) 0.8100(8) 0.4827(9) 0.486(15) Uani 1 1 d G U . . .
F164 F 0.4585(15) 0.7857(10) 0.5280(8) 0.479(15) Uani 1 1 d G U . . .
F165 F 0.4352(13) 0.7590(11) 0.4732(9) 0.486(15) Uani 1 1 d G U . . .
B111 B 0.7147(4) 0.5018(3) 0.41961(19) 0.164(5) Uani 1 1 d . U . . .
F112 F 0.6685(4) 0.4983(4) 0.3960(3) 0.206(5) Uani 1 1 d G U . . .
F113 F 0.7165(5) 0.5537(4) 0.4337(3) 0.218(6) Uani 1 1 d G U . . .
F114 F 0.7675(4) 0.4911(4) 0.4027(3) 0.193(4) Uani 1 1 d G U . . .
F115 F 0.7063(6) 0.4641(5) 0.4460(3) 0.276(8) Uani 1 1 d G U . . .
B151 B -0.0622(5) 0.2345(5) 0.3415(3) 0.233(8) Uani 1 1 d . U . . .
F152 F -0.0877(6) 0.2085(5) 0.3699(4) 0.230(6) Uani 1 1 d G U . . .
F153 F -0.1060(8) 0.2584(7) 0.3215(4) 0.314(9) Uani 1 1 d G U . . .
F154 F -0.0236(6) 0.2742(6) 0.3533(4) 0.249(7) Uani 1 1 d G U . . .
F155 F -0.0316(9) 0.1969(7) 0.3216(4) 0.329(10) Uani 1 1 d G U . . .
F122 F 0.2306(5) 0.2190(3) 0.5288(3) 0.154(3) Uani 1 1 d . U . . .
F123 F 0.2248(4) 0.1573(5) 0.4855(4) 0.187(5) Uani 1 1 d . U . . .
F124 F 0.1430(4) 0.1930(4) 0.5019(4) 0.185(5) Uani 1 1 d . U . . .
F125 F 0.1975(8) 0.2493(5) 0.4779(5) 0.239(7) Uani 1 1 d . U . . .
B121 B 0.1963(8) 0.2077(8) 0.4983(6) 0.128(4) Uani 1 1 d . U . . .
B171 B 0.3151(11) 0.5987(11) 0.1997(7) 0.564(17) Uani 1 1 d . U . . .
F172 F 0.2619(14) 0.5825(18) 0.2142(12) 0.564(18) Uani 1 1 d G U . . .
F173 F 0.310(2) 0.5993(19) 0.1637(7) 0.565(18) Uani 1 1 d G U . . .
F174 F 0.3592(16) 0.5627(17) 0.2095(13) 0.566(18) Uani 1 1 d G U . . .
F175 F 0.329(2) 0.6505(13) 0.2115(11) 0.560(18) Uani 1 1 d G U . . .
B131 B -0.0575(3) 0.6487(3) 0.3249(3) 0.184(5) Uani 1 1 d . U . . .
F132 F -0.0687(4) 0.6108(4) 0.3509(4) 0.229(6) Uani 1 1 d G U . . .
F133 F -0.0456(6) 0.6218(6) 0.2939(3) 0.282(7) Uani 1 1 d G U . . .
F134 F -0.1066(3) 0.6819(3) 0.3205(3) 0.194(5) Uani 1 1 d G U . . .
F135 F -0.0093(3) 0.6802(3) 0.3341(3) 0.177(4) Uani 1 1 d G U . . .
B181 B -0.0395(6) 0.5075(4) 0.4503(6) 0.399(10) Uani 1 1 d . U . . .
F182 F 0.0148(8) 0.5152(7) 0.4342(7) 0.397(10) Uani 1 1 d G U . . .
F183 F -0.0462(11) 0.5453(6) 0.4768(6) 0.409(10) Uani 1 1 d G U . . .
F184 F -0.0842(9) 0.5141(7) 0.4260(7) 0.403(10) Uani 1 1 d G U . . .
F185 F -0.0421(9) 0.4555(5) 0.4641(7) 0.397(11) Uani 1 1 d G 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
Co1 N117 2.090(12) . ?
Co1 N217 2.222(13) . ?
Co1 N317 2.192(12) . ?
Co1 N124 2.101(6) . ?
Co1 N224 2.040(7) . ?
Co1 N324 2.200(9) . ?
Co2 N137 2.166(11) . ?
Co2 N337 2.152(10) . ?
Co2 N344 2.116(6) . ?
Co2 N417 2.167(12) . ?
Co2 N144 2.138(8) . ?
Co2 N424 2.107(7) . ?
Co3 N157 2.176(11) . ?
Co3 N237 2.194(12) . ?
Co3 N437 2.107(10) . ?
Co3 N164 2.102(6) . ?
Co3 N244 2.109(6) . ?
Co3 N444 2.159(7) . ?
Co4 N257 2.152(9) . ?
Co4 N357 2.139(10) . ?
Co4 N457 2.155(10) . ?
Co4 N264 2.120(6) . ?
Co4 N364 2.111(5) . ?
Co4 N464 2.142(6) . ?
S1 P1 1.937(8) . ?
S2 P2 1.917(5) . ?
S3 P3 1.920(5) . ?
S4 P4 2.052(8) . ?
P1 O11 1.438(12) . ?
P1 O12 1.501(12) . ?
P1 O13 1.658(12) . ?
P2 O21 1.589(9) . ?
P2 O22 1.555(9) . ?
P2 O23 1.581(10) . ?
P3 O31 1.542(10) . ?
P3 O32 1.616(10) . ?
P3 O33 1.580(9) . ?
P4 O41 1.577(9) . ?
P4 O42 1.551(12) . ?
P4 O43 1.543(11) . ?
O11 C111 1.420(13) . ?
O12 C131 1.431(13) . ?
O13 C151 1.348(13) . ?
O21 C211 1.399(11) . ?
O22 C231 1.384(10) . ?
O23 C251 1.356(10) . ?
O31 C311 1.444(11) . ?
O32 C331 1.356(10) . ?
O33 C351 1.377(10) . ?
O41 C411 1.397(12) . ?
O42 C431 1.400(11) . ?
O43 C451 1.369(10) . ?
N117 C114 1.513(14) . ?
N117 C118 1.255(17) . ?
N137 C134 1.351(12) . ?
N137 C138 1.284(18) . ?
N157 C154 1.406(14) . ?
N157 C158 1.333(17) . ?
N217 C214 1.416(14) . ?
N217 C218 1.314(19) . ?
N237 C234 1.406(12) . ?
N237 C238 1.279(18) . ?
N257 C254 1.476(10) . ?
N257 C258 1.298(16) . ?
N317 C314 1.415(13) . ?
N317 C318 1.42(2) . ?
N337 C334 1.409(12) . ?
N337 C338 1.278(16) . ?
N344 C339 1.3900 . ?
N344 C343 1.3900 . ?
C339 C340 1.3900 . ?
C339 C338 1.410(15) . ?
C340 C341 1.3900 . ?
C341 C342 1.3900 . ?
C342 C343 1.3900 . ?
N357 C354 1.414(11) . ?
N357 C358 1.328(14) . ?
N417 C414 1.348(13) . ?
N417 C418 1.329(17) . ?
N437 C434 1.480(12) . ?
N437 C438 1.322(18) . ?
N457 C454 1.464(11) . ?
N457 C458 1.285(16) . ?
C115 C114 1.3900 . ?
C115 C116 1.3900 . ?
C114 C113 1.3900 . ?
C113 C112 1.3900 . ?
C112 C111 1.3900 . ?
C111 C116 1.3900 . ?
C118 C119 1.428(15) . ?
C119 C120 1.3900 . ?
C119 N124 1.3900 . ?
C120 C121 1.3900 . ?
C121 C122 1.3900 . ?
C122 C123 1.3900 . ?
C123 N124 1.3900 . ?
C133 C132 1.3900 . ?
C133 C134 1.3900 . ?
C132 C131 1.3900 . ?
C131 C136 1.3900 . ?
C136 C135 1.3900 . ?
C135 C134 1.3900 . ?
C138 C139 1.483(17) . ?
C141 C140 1.3900 . ?
C141 C142 1.3900 . ?
C140 C139 1.3900 . ?
C139 N144 1.3900 . ?
N144 C143 1.3900 . ?
C143 C142 1.3900 . ?
C155 C154 1.3900 . ?
C155 C156 1.3900 . ?
C154 C153 1.3900 . ?
C153 C152 1.3900 . ?
C152 C151 1.3900 . ?
C151 C156 1.3900 . ?
C158 C159 1.361(17) . ?
C162 C163 1.3900 . ?
C162 C161 1.3900 . ?
C163 N164 1.3900 . ?
N164 C159 1.3900 . ?
C159 C160 1.3900 . ?
C160 C161 1.3900 . ?
C216 C215 1.3900 . ?
C216 C211 1.3900 . ?
C215 C214 1.3900 . ?
C214 C213 1.3900 . ?
C213 C212 1.3900 . ?
C212 C211 1.3900 . ?
C218 C219 1.474(19) . ?
C223 N224 1.3900 . ?
C223 C222 1.3900 . ?
N224 C219 1.3900 . ?
C219 C220 1.3900 . ?
C220 C221 1.3900 . ?
C221 C222 1.3900 . ?
C234 C233 1.3900 . ?
C234 C235 1.3900 . ?
C233 C232 1.3900 . ?
C232 C231 1.3900 . ?
C231 C236 1.3900 . ?
C236 C235 1.3900 . ?
C238 C239 1.432(16) . ?
C241 C240 1.3900 . ?
C241 C242 1.3900 . ?
C240 C239 1.3900 . ?
C239 N244 1.3900 . ?
N244 C243 1.3900 . ?
C243 C242 1.3900 . ?
C253 C252 1.3900 . ?
C253 C254 1.3900 . ?
C252 C251 1.3900 . ?
C251 C256 1.3900 . ?
C256 C255 1.3900 . ?
C255 C254 1.3900 . ?
C258 C259 1.375(15) . ?
C262 C263 1.3900 . ?
C262 C261 1.3900 . ?
C263 N264 1.3900 . ?
N264 C259 1.3900 . ?
C259 C260 1.3900 . ?
C260 C261 1.3900 . ?
C313 C312 1.3900 . ?
C313 C314 1.3900 . ?
C312 C311 1.3900 . ?
C311 C316 1.3900 . ?
C316 C315 1.3900 . ?
C315 C314 1.3900 . ?
C318 C319 1.357(19) . ?
C321 C322 1.3900 . ?
C321 C320 1.3900 . ?
C322 C323 1.3900 . ?
C323 N324 1.3900 . ?
N324 C319 1.3900 . ?
C319 C320 1.3900 . ?
C331 C336 1.3900 . ?
C331 C332 1.3900 . ?
C336 C335 1.3900 . ?
C335 C334 1.3900 . ?
C334 C333 1.3900 . ?
C333 C332 1.3900 . ?
C355 C354 1.3900 . ?
C355 C356 1.3900 . ?
C354 C353 1.3900 . ?
C353 C352 1.3900 . ?
C352 C351 1.3900 . ?
C351 C356 1.3900 . ?
C358 C359 1.384(14) . ?
C362 C363 1.3900 . ?
C362 C361 1.3900 . ?
C363 N364 1.3900 . ?
N364 C359 1.3900 . ?
C359 C360 1.3900 . ?
C360 C361 1.3900 . ?
C411 C416 1.3900 . ?
C411 C412 1.3900 . ?
C416 C415 1.3900 . ?
C415 C414 1.3900 . ?
C414 C413 1.3900 . ?
C413 C412 1.3900 . ?
C418 C419 1.367(17) . ?
C421 C420 1.3900 . ?
C421 C422 1.3900 . ?
C420 C419 1.3900 . ?
C419 N424 1.3900 . ?
N424 C423 1.3900 . ?
C423 C422 1.3900 . ?
C431 C436 1.3900 . ?
C431 C432 1.3900 . ?
C436 C435 1.3900 . ?
C435 C434 1.3900 . ?
C434 C433 1.3900 . ?
C433 C432 1.3900 . ?
C438 C439 1.345(15) . ?
C442 C441 1.3900 . ?
C442 C443 1.3900 . ?
C441 C440 1.3900 . ?
C440 C439 1.3900 . ?
C439 N444 1.3900 . ?
N444 C443 1.3900 . ?
C455 C456 1.3900 . ?
C455 C454 1.3900 . ?
C456 C451 1.3900 . ?
C451 C452 1.3900 . ?
C452 C453 1.3900 . ?
C453 C454 1.3900 . ?
C458 C459 1.461(14) . ?
C461 C460 1.3900 . ?
C461 C462 1.3900 . ?
C460 C459 1.3900 . ?
C459 N464 1.3900 . ?
N464 C463 1.3900 . ?
C463 C462 1.3900 . ?
B141 F142 1.4018 . ?
B141 F143 1.4029 . ?
B141 F144 1.4013 . ?
B141 F145 1.4014 . ?
B161 F162 1.4018 . ?
B161 F163 1.4022 . ?
B161 F164 1.4011 . ?
B161 F165 1.4024 . ?
B111 F112 1.4034 . ?
B111 F113 1.4027 . ?
B111 F114 1.4026 . ?
B111 F115 1.4018 . ?
B151 F152 1.4012 . ?
B151 F153 1.4012 . ?
B151 F154 1.4030 . ?
B151 F155 1.4019 . ?
F122 B121 1.45(2) . ?
F123 B121 1.50(2) . ?
F124 B121 1.282(19) . ?
F125 B121 1.30(2) . ?
B171 F172 1.4023 . ?
B171 F173 1.4041 . ?
B171 F174 1.4014 . ?
B171 F175 1.4025 . ?
B131 F132 1.4031 . ?
B131 F133 1.4039 . ?
B131 F134 1.4031 . ?
B131 F135 1.4013 . ?
B181 F182 1.4035 . ?
B181 F183 1.4020 . ?
B181 F184 1.4019 . ?
B181 F185 1.4017 . ?

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
N117 Co1 N217 97.6(5) . . ?
N117 Co1 N317 96.7(5) . . ?
N117 Co1 N124 76.9(4) . . ?
N117 Co1 N324 87.4(4) . . ?
N317 Co1 N217 103.9(5) . . ?
N317 Co1 N324 76.5(4) . . ?
N124 Co1 N217 88.8(4) . . ?
N124 Co1 N317 166.5(4) . . ?
N124 Co1 N324 91.2(4) . . ?
N224 Co1 N117 172.7(4) . . ?
N224 Co1 N217 78.7(4) . . ?
N224 Co1 N317 90.3(4) . . ?
N224 Co1 N124 96.7(4) . . ?
N224 Co1 N324 96.2(4) . . ?
N324 Co1 N217 174.9(4) . . ?
N137 Co2 N417 93.8(4) . . ?
N337 Co2 N137 99.3(4) . . ?
N337 Co2 N417 97.7(4) . . ?
N344 Co2 N137 172.4(4) . . ?
N344 Co2 N337 76.7(4) . . ?
N344 Co2 N417 93.1(4) . . ?
N344 Co2 N144 94.7(4) . . ?
N144 Co2 N137 79.0(4) . . ?
N144 Co2 N337 92.0(4) . . ?
N144 Co2 N417 168.8(4) . . ?
N424 Co2 N137 92.8(4) . . ?
N424 Co2 N337 167.5(4) . . ?
N424 Co2 N344 91.6(3) . . ?
N424 Co2 N417 78.3(4) . . ?
N424 Co2 N144 93.4(4) . . ?
N157 Co3 N237 97.5(5) . . ?
N437 Co3 N157 99.4(4) . . ?
N437 Co3 N237 95.4(4) . . ?
N437 Co3 N244 172.1(4) . . ?
N437 Co3 N444 76.4(4) . . ?
N164 Co3 N157 77.6(4) . . ?
N164 Co3 N237 170.7(4) . . ?
N164 Co3 N437 93.2(3) . . ?
N164 Co3 N244 93.3(3) . . ?
N164 Co3 N444 95.4(4) . . ?
N244 Co3 N157 86.4(4) . . ?
N244 Co3 N237 78.4(4) . . ?
N244 Co3 N444 98.4(4) . . ?
N444 Co3 N157 171.8(4) . . ?
N444 Co3 N237 90.0(4) . . ?
N257 Co4 N457 99.6(4) . . ?
N357 Co4 N257 99.9(4) . . ?
N357 Co4 N457 95.0(4) . . ?
N357 Co4 N464 88.3(3) . . ?
N264 Co4 N257 75.7(3) . . ?
N264 Co4 N357 173.2(4) . . ?
N264 Co4 N457 90.9(4) . . ?
N264 Co4 N464 96.4(3) . . ?
N364 Co4 N257 91.3(3) . . ?
N364 Co4 N357 77.3(3) . . ?
N364 Co4 N457 167.6(3) . . ?
N364 Co4 N264 97.5(3) . . ?
N364 Co4 N464 92.8(3) . . ?
N464 Co4 N257 171.4(3) . . ?
N464 Co4 N457 77.2(3) . . ?
O11 P1 S1 115.0(6) . . ?
O11 P1 O12 108.8(7) . . ?
O11 P1 O13 107.0(7) . . ?
O12 P1 S1 115.9(6) . . ?
O12 P1 O13 101.8(6) . . ?
O13 P1 S1 107.0(5) . . ?
O21 P2 S2 113.5(4) . . ?
O22 P2 S2 119.7(4) . . ?
O22 P2 O21 98.9(5) . . ?
O22 P2 O23 103.5(5) . . ?
O23 P2 S2 116.8(4) . . ?
O23 P2 O21 101.5(5) . . ?
O31 P3 S3 116.4(4) . . ?
O31 P3 O32 103.8(5) . . ?
O31 P3 O33 102.1(5) . . ?
O32 P3 S3 114.9(4) . . ?
O33 P3 S3 118.3(4) . . ?
O33 P3 O32 98.9(5) . . ?
O41 P4 S4 109.8(5) . . ?
O42 P4 S4 118.2(5) . . ?
O42 P4 O41 101.6(5) . . ?
O43 P4 S4 118.4(5) . . ?
O43 P4 O41 98.9(5) . . ?
O43 P4 O42 107.0(7) . . ?
C111 O11 P1 128.5(10) . . ?
C131 O12 P1 120.8(9) . . ?
C151 O13 P1 125.2(9) . . ?
C211 O21 P2 123.7(7) . . ?
C231 O22 P2 121.9(7) . . ?
C251 O23 P2 122.6(8) . . ?
C311 O31 P3 123.8(7) . . ?
C331 O32 P3 120.8(7) . . ?
C351 O33 P3 120.9(7) . . ?
C411 O41 P4 122.0(7) . . ?
C431 O42 P4 118.8(9) . . ?
C451 O43 P4 123.1(8) . . ?
C114 N117 Co1 126.9(8) . . ?
C118 N117 Co1 116.7(10) . . ?
C118 N117 C114 116.1(11) . . ?
C134 N137 Co2 125.9(9) . . ?
C138 N137 Co2 112.4(9) . . ?
C138 N137 C134 121.3(11) . . ?
C154 N157 Co3 123.9(8) . . ?
C158 N157 Co3 109.6(10) . . ?
C158 N157 C154 125.4(12) . . ?
C214 N217 Co1 125.9(8) . . ?
C218 N217 Co1 114.9(11) . . ?
C218 N217 C214 119.1(13) . . ?
C234 N237 Co3 129.5(8) . . ?
C238 N237 Co3 110.3(9) . . ?
C238 N237 C234 120.1(12) . . ?
C254 N257 Co4 131.0(7) . . ?
C258 N257 Co4 115.4(8) . . ?
C258 N257 C254 113.5(10) . . ?
C314 N317 Co1 129.4(9) . . ?
C314 N317 C318 116.3(12) . . ?
C318 N317 Co1 112.4(10) . . ?
C334 N337 Co2 124.0(7) . . ?
C338 N337 Co2 116.4(9) . . ?
C338 N337 C334 119.6(10) . . ?
C339 N344 Co2 110.7(4) . . ?
C339 N344 C343 120.0 . . ?
C343 N344 Co2 129.2(4) . . ?
N344 C339 C338 119.5(8) . . ?
C340 C339 N344 120.0 . . ?
C340 C339 C338 119.9(7) . . ?
C339 C340 C341 120.0 . . ?
C342 C341 C340 120.0 . . ?
C343 C342 C341 120.0 . . ?
C342 C343 N344 120.0 . . ?
C354 N357 Co4 126.2(7) . . ?
C358 N357 Co4 113.4(8) . . ?
C358 N357 C354 120.2(10) . . ?
C414 N417 Co2 129.8(8) . . ?
C418 N417 Co2 111.2(10) . . ?
C418 N417 C414 118.7(12) . . ?
C434 N437 Co3 128.7(8) . . ?
C438 N437 Co3 114.6(9) . . ?
C438 N437 C434 116.4(10) . . ?
C454 N457 Co4 127.8(7) . . ?
C458 N457 Co4 115.8(8) . . ?
C458 N457 C454 116.4(10) . . ?
C114 C115 C116 120.0 . . ?
C115 C114 N117 121.3(8) . . ?
C115 C114 C113 120.0 . . ?
C113 C114 N117 117.2(8) . . ?
C112 C113 C114 120.0 . . ?
C111 C112 C113 120.0 . . ?
C112 C111 O11 115.6(9) . . ?
C112 C111 C116 120.0 . . ?
C116 C111 O11 123.7(9) . . ?
C111 C116 C115 120.0 . . ?
N117 C118 C119 117.2(12) . . ?
C120 C119 C118 124.4(8) . . ?
C120 C119 N124 120.0 . . ?
N124 C119 C118 115.6(8) . . ?
C119 C120 C121 120.0 . . ?
C122 C121 C120 120.0 . . ?
C121 C122 C123 120.0 . . ?
N124 C123 C122 120.0 . . ?
C119 N124 Co1 112.1(4) . . ?
C123 N124 Co1 127.4(4) . . ?
C123 N124 C119 120.0 . . ?
C132 C133 C134 120.0 . . ?
C131 C132 C133 120.0 . . ?
C132 C131 O12 114.7(7) . . ?
C136 C131 O12 124.8(7) . . ?
C136 C131 C132 120.0 . . ?
C131 C136 C135 120.0 . . ?
C134 C135 C136 120.0 . . ?
N137 C134 C133 120.7(7) . . ?
N137 C134 C135 119.2(7) . . ?
C135 C134 C133 120.0 . . ?
N137 C138 C139 120.0(13) . . ?
C140 C141 C142 120.0 . . ?
C141 C140 C139 120.0 . . ?
C140 C139 C138 123.7(9) . . ?
N144 C139 C138 116.0(9) . . ?
N144 C139 C140 120.0 . . ?
C139 N144 Co2 111.5(5) . . ?
C139 N144 C143 120.0 . . ?
C143 N144 Co2 128.4(5) . . ?
N144 C143 C142 120.0 . . ?
C143 C142 C141 120.0 . . ?
C154 C155 C156 120.0 . . ?
C155 C154 N157 118.9(8) . . ?
C153 C154 N157 120.9(7) . . ?
C153 C154 C155 120.0 . . ?
C154 C153 C152 120.0 . . ?
C151 C152 C153 120.0 . . ?
O13 C151 C152 124.7(8) . . ?
O13 C151 C156 115.3(8) . . ?
C152 C151 C156 120.0 . . ?
C151 C156 C155 120.0 . . ?
N157 C158 C159 122.8(13) . . ?
C163 C162 C161 120.0 . . ?
N164 C163 C162 120.0 . . ?
C163 N164 Co3 126.3(5) . . ?
C163 N164 C159 120.0 . . ?
C159 N164 Co3 113.7(5) . . ?
C158 C159 N164 115.4(8) . . ?
C158 C159 C160 124.4(8) . . ?
N164 C159 C160 120.0 . . ?
C161 C160 C159 120.0 . . ?
C160 C161 C162 120.0 . . ?
C215 C216 C211 120.0 . . ?
C214 C215 C216 120.0 . . ?
C215 C214 N217 119.4(7) . . ?
C215 C214 C213 120.0 . . ?
C213 C214 N217 120.3(7) . . ?
C212 C213 C214 120.0 . . ?
C211 C212 C213 120.0 . . ?
C216 C211 O21 119.0(6) . . ?
C212 C211 O21 120.9(6) . . ?
C212 C211 C216 120.0 . . ?
N217 C218 C219 111.7(15) . . ?
N224 C223 C222 120.0 . . ?
C223 N224 Co1 127.6(6) . . ?
C223 N224 C219 120.0 . . ?
C219 N224 Co1 112.2(6) . . ?
N224 C219 C218 122.5(10) . . ?
C220 C219 C218 117.1(10) . . ?
C220 C219 N224 120.0 . . ?
C221 C220 C219 120.0 . . ?
C220 C221 C222 120.0 . . ?
C221 C222 C223 120.0 . . ?
C233 C234 N237 119.4(8) . . ?
C233 C234 C235 120.0 . . ?
C235 C234 N237 120.5(8) . . ?
C232 C233 C234 120.0 . . ?
C231 C232 C233 120.0 . . ?
O22 C231 C232 122.2(7) . . ?
O22 C231 C236 117.8(7) . . ?
C232 C231 C236 120.0 . . ?
C235 C236 C231 120.0 . . ?
C236 C235 C234 120.0 . . ?
N237 C238 C239 121.9(14) . . ?
C240 C241 C242 120.0 . . ?
C241 C240 C239 120.0 . . ?
C240 C239 C238 123.8(9) . . ?
C240 C239 N244 120.0 . . ?
N244 C239 C238 115.5(8) . . ?
C239 N244 Co3 112.7(4) . . ?
C243 N244 Co3 126.8(4) . . ?
C243 N244 C239 120.0 . . ?
N244 C243 C242 120.0 . . ?
C243 C242 C241 120.0 . . ?
C252 C253 C254 120.0 . . ?
C253 C252 C251 120.0 . . ?
O23 C251 C252 116.4(6) . . ?
O23 C251 C256 123.6(6) . . ?
C256 C251 C252 120.0 . . ?
C251 C256 C255 120.0 . . ?
C254 C255 C256 120.0 . . ?
C253 C254 N257 123.3(5) . . ?
C255 C254 N257 116.5(5) . . ?
C255 C254 C253 120.0 . . ?
N257 C258 C259 118.3(12) . . ?
C263 C262 C261 120.0 . . ?
C262 C263 N264 120.0 . . ?
C263 N264 Co4 126.3(4) . . ?
C263 N264 C259 120.0 . . ?
C259 N264 Co4 113.7(4) . . ?
C258 C259 N264 116.8(8) . . ?
C258 C259 C260 123.1(8) . . ?
C260 C259 N264 120.0 . . ?
C259 C260 C261 120.0 . . ?
C260 C261 C262 120.0 . . ?
C312 C313 C314 120.0 . . ?
C313 C312 C311 120.0 . . ?
C312 C311 O31 118.7(7) . . ?
C316 C311 O31 121.3(7) . . ?
C316 C311 C312 120.0 . . ?
C315 C316 C311 120.0 . . ?
C314 C315 C316 120.0 . . ?
C313 C314 N317 116.6(8) . . ?
C315 C314 N317 123.4(8) . . ?
C315 C314 C313 120.0 . . ?
C319 C318 N317 117.9(16) . . ?
C322 C321 C320 120.0 . . ?
C321 C322 C323 120.0 . . ?
N324 C323 C322 120.0 . . ?
C323 N324 Co1 127.8(6) . . ?
C319 N324 Co1 112.2(6) . . ?
C319 N324 C323 120.0 . . ?
C318 C319 N324 120.2(12) . . ?
C318 C319 C320 119.8(12) . . ?
N324 C319 C320 120.0 . . ?
C319 C320 C321 120.0 . . ?
O32 C331 C336 120.1(7) . . ?
O32 C331 C332 119.9(7) . . ?
C336 C331 C332 120.0 . . ?
C335 C336 C331 120.0 . . ?
C334 C335 C336 120.0 . . ?
C335 C334 N337 118.8(7) . . ?
C333 C334 N337 121.2(7) . . ?
C333 C334 C335 120.0 . . ?
C332 C333 C334 120.0 . . ?
C333 C332 C331 120.0 . . ?
N337 C338 C339 115.4(11) . . ?
C354 C355 C356 120.0 . . ?
C355 C354 N357 122.0(6) . . ?
C353 C354 N357 118.0(6) . . ?
C353 C354 C355 120.0 . . ?
C354 C353 C352 120.0 . . ?
C351 C352 C353 120.0 . . ?
O33 C351 C352 120.5(7) . . ?
O33 C351 C356 119.4(7) . . ?
C352 C351 C356 120.0 . . ?
C351 C356 C355 120.0 . . ?
N357 C358 C359 119.1(10) . . ?
C363 C362 C361 120.0 . . ?
N364 C363 C362 120.0 . . ?
C363 N364 Co4 126.5(3) . . ?
C363 N364 C359 120.0 . . ?
C359 N364 Co4 113.3(4) . . ?
C358 C359 N364 116.4(6) . . ?
C358 C359 C360 123.6(6) . . ?
N364 C359 C360 120.0 . . ?
C361 C360 C359 120.0 . . ?
C360 C361 C362 120.0 . . ?
C416 C411 O41 119.7(7) . . ?
C416 C411 C412 120.0 . . ?
C412 C411 O41 120.2(7) . . ?
C411 C416 C415 120.0 . . ?
C416 C415 C414 120.0 . . ?
N417 C414 C415 121.2(7) . . ?
N417 C414 C413 118.7(7) . . ?
C413 C414 C415 120.0 . . ?
C414 C413 C412 120.0 . . ?
C413 C412 C411 120.0 . . ?
N417 C418 C419 120.2(14) . . ?
C420 C421 C422 120.0 . . ?
C419 C420 C421 120.0 . . ?
C418 C419 C420 121.3(9) . . ?
C418 C419 N424 118.4(9) . . ?
C420 C419 N424 120.0 . . ?
C419 N424 Co2 111.8(5) . . ?
C419 N424 C423 120.0 . . ?
C423 N424 Co2 127.4(5) . . ?
C422 C423 N424 120.0 . . ?
C423 C422 C421 120.0 . . ?
C436 C431 O42 119.1(6) . . ?
C436 C431 C432 120.0 . . ?
C432 C431 O42 120.8(6) . . ?
C431 C436 C435 120.0 . . ?
C434 C435 C436 120.0 . . ?
C435 C434 N437 120.2(6) . . ?
C433 C434 N437 119.8(6) . . ?
C433 C434 C435 120.0 . . ?
C434 C433 C432 120.0 . . ?
C433 C432 C431 120.0 . . ?
N437 C438 C439 119.0(13) . . ?
C441 C442 C443 120.0 . . ?
C442 C441 C440 120.0 . . ?
C441 C440 C439 120.0 . . ?
C438 C439 C440 122.3(9) . . ?
C438 C439 N444 117.7(9) . . ?
C440 C439 N444 120.0 . . ?
C439 N444 Co3 111.3(4) . . ?
C443 N444 Co3 128.6(4) . . ?
C443 N444 C439 120.0 . . ?
N444 C443 C442 120.0 . . ?
C456 C455 C454 120.0 . . ?
C451 C456 C455 120.0 . . ?
O43 C451 C456 108.4(8) . . ?
O43 C451 C452 131.4(8) . . ?
C452 C451 C456 120.0 . . ?
C451 C452 C453 120.0 . . ?
C454 C453 C452 120.0 . . ?
C455 C454 N457 118.8(7) . . ?
C453 C454 N457 121.2(7) . . ?
C453 C454 C455 120.0 . . ?
N457 C458 C459 117.5(11) . . ?
C460 C461 C462 120.0 . . ?
C459 C460 C461 120.0 . . ?
C460 C459 C458 123.3(7) . . ?
C460 C459 N464 120.0 . . ?
N464 C459 C458 116.6(7) . . ?
C459 N464 Co4 112.7(4) . . ?
C459 N464 C463 120.0 . . ?
C463 N464 Co4 127.3(4) . . ?
C462 C463 N464 120.0 . . ?
C463 C462 C461 120.0 . . ?
F142 B141 F143 109.5 . . ?
F144 B141 F142 109.5 . . ?
F144 B141 F143 109.3 . . ?
F144 B141 F145 109.5 . . ?
F145 B141 F142 109.5 . . ?
F145 B141 F143 109.5 . . ?
F162 B161 F163 109.4 . . ?
F162 B161 F165 109.5 . . ?
F163 B161 F165 109.4 . . ?
F164 B161 F162 109.5 . . ?
F164 B161 F163 109.6 . . ?
F164 B161 F165 109.5 . . ?
F113 B111 F112 109.4 . . ?
F114 B111 F112 109.4 . . ?
F114 B111 F113 109.4 . . ?
F115 B111 F112 109.5 . . ?
F115 B111 F113 109.5 . . ?
F115 B111 F114 109.6 . . ?
F152 B151 F154 109.5 . . ?
F152 B151 F155 109.5 . . ?
F153 B151 F152 109.5 . . ?
F153 B151 F154 109.4 . . ?
F153 B151 F155 109.5 . . ?
F155 B151 F154 109.5 . . ?
F122 B121 F123 101.4(14) . . ?
F124 B121 F122 118.9(19) . . ?
F124 B121 F123 102.2(13) . . ?
F124 B121 F125 108.2(18) . . ?
F125 B121 F122 109.4(13) . . ?
F125 B121 F123 117(2) . . ?
F172 B171 F173 109.4 . . ?
F172 B171 F175 109.4 . . ?
F174 B171 F172 109.5 . . ?
F174 B171 F173 109.5 . . ?
F174 B171 F175 109.5 . . ?
F175 B171 F173 109.5 . . ?
F132 B131 F133 109.4 . . ?
F132 B131 F134 109.6 . . ?
F134 B131 F133 109.4 . . ?
F135 B131 F132 109.5 . . ?
F135 B131 F133 109.4 . . ?
F135 B131 F134 109.5 . . ?
F183 B181 F182 109.4 . . ?
F184 B181 F182 109.4 . . ?
F184 B181 F183 109.5 . . ?
F185 B181 F182 109.5 . . ?
F185 B181 F183 109.5 . . ?
F185 B181 F184 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(3)
2 0.47(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_[2b]
_database_code_depnum_ccdc_archive 'CCDC 1938074'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2018-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 N3 O3 P Se'
_chemical_formula_sum            'C18 H18 N3 O3 P Se'
_chemical_formula_weight         434.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8993(7)
_cell_length_b                   10.0421(7)
_cell_length_c                   10.7965(8)
_cell_angle_alpha                77.237(6)
_cell_angle_beta                 78.194(6)
_cell_angle_gamma                66.810(7)
_cell_volume                     953.87(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5454
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6670
_cell_measurement_theta_min      4.8420
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    3.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -6 0 0.0211
2 6 0 0.0290
-5 1 3 0.0371
5 -1 -3 0.0371
-2 3 5 0.0470
0 -3 -7 0.0312
4 -1 5 0.0384
6 3 -2 0.0384
1 6 1 0.0235
-3 0 -6 0.0310

_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9979 -5.9932 0.0054 -0.4663 -0.7032 -0.4217
1.9979 5.9932 -0.0054 0.4663 0.7032 0.4217
-4.9915 1.0058 3.0005 -0.1774 -0.3539 0.9881
4.9915 -1.0058 -3.0005 0.1774 0.3539 -0.9881
-1.9939 3.0039 4.9944 0.3267 -0.3083 0.8891
-0.0049 -3.0044 -6.9904 -0.6459 0.5041 -0.6977
3.9981 -0.9970 4.9915 0.6616 -0.6210 -0.4523
5.9912 2.9909 -2.0049 0.5304 0.6965 -0.6098
0.9998 5.9950 0.9944 0.4498 0.5628 0.6152
-3.0001 -0.0038 -5.9907 -0.6935 0.6514 0.1404

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9196
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.857
_diffrn_reflns_theta_min         4.235
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  90.00   1.00    7.00    --   36.95-125.00 150.00   66
  2  ω      5.00  33.00   1.00    7.00    --   36.95 -57.00  60.00   28
  3  ω     11.00  64.00   1.00    7.00    --   36.95 -77.00 -60.00   53
  4  ω    -32.00  55.00   1.00    7.00    --   36.95 -38.00   0.00   87
  5  ω     33.00  82.00   1.00    7.00    --   36.95  57.00-120.00   49
  6  ω     55.00 104.00   1.00    7.00    --   36.95  57.00 -90.00   49
  7  ω     24.00  84.00   1.00    7.00    --   36.95-125.00-120.00   60
  8  ω     24.00 105.00   1.00    7.00    --   36.95  38.00-180.00   81
  9  ω     53.00 101.00   1.00    7.00    --   36.95  38.00 -30.00   48
 10  ω     50.00  81.00   1.00    7.00    --   36.95-125.00  30.00   31
 11  ω     52.00 128.00   1.00   22.00    --  111.00 -50.00  30.00   76
 12  ω    114.00 140.00   1.00   22.00    --  111.00  50.00   0.00   26
 13  ω     42.00  70.00   1.00   22.00    --  111.00-111.00  60.00   28
 14  ω     85.00 112.00   1.00   22.00    --  111.00-111.00  60.00   27
 15  ω     88.00 113.00   1.00   22.00    --  111.00-111.00 -60.00   25
 16  ω     87.00 129.00   1.00   22.00    --  111.00  25.00  90.00   42
 17  ω     94.00 134.00   1.00   22.00    --  111.00 -72.00-161.81   40
 18  ω     79.00 105.00   1.00   22.00    --  111.00-119.00   1.00   26
 19  ω    119.00 177.00   1.00   22.00    --  111.00  64.00 -30.00   58
 20  ω    141.00 178.00   1.00   22.00    --  111.00  64.00 -60.00   37
 21  ω     43.00  69.00   1.00   22.00    --  111.00 -92.00  90.00   26
 22  ω     44.00  70.00   1.00   22.00    --  111.00-111.00 -60.00   26
 23  ω     48.00  74.00   1.00   22.00    --  111.00-119.00   1.00   26
 24  ω     86.00 112.00   1.00   22.00    --  111.00  77.00  60.00   26
 25  ω    138.00 176.00   1.00   22.00    --  111.00  77.00  60.00   38
 26  ω     60.00 106.00   1.00   22.00    --  111.00 -92.00-150.00   46
 27  ω     42.00  68.00   1.00   22.00    --  111.00-111.00  30.00   26
 28  ω     88.00 113.00   1.00   22.00    --  111.00-111.00  30.00   25
 29  ω     42.00 113.00   1.00   22.00    --  111.00-111.00 150.00   71
 30  ω     79.00 110.00   1.00   22.00    --  111.00  12.00 -90.00   31
 31  ω    104.00 170.00   1.00   22.00    --  111.00  38.00  30.00   66
 32  ω     98.00 124.00   1.00   22.00    --  111.00  64.00 -60.00   26
 33  ω     53.00  78.00   1.00   22.00    --  111.00 -92.00 150.00   25
 34  ω     54.00 110.00   1.00   22.00    --  111.00-111.00-150.00   56
 35  ω    131.00 178.00   1.00   22.00    --  111.00  50.00 150.00   47
 36  ω    129.00 155.00   1.00   22.00    --  111.00  12.00 -90.00   26
 37  ω    141.00 168.00   1.00   22.00    --  111.00  50.00-120.00   27
 38  ω     48.00 118.00   1.00   22.00    --  111.00 -38.00 150.00   70
 39  ω     60.00  87.00   1.00   22.00    --  111.00 -92.00 -60.00   27
 40  ω     73.00 100.00   1.00   22.00    --  111.00 -92.00  60.00   27
 41  ω     92.00 178.00   1.00   22.00    --  111.00  38.00 120.00   86
 42  ω     51.00  85.00   1.00   22.00    --  111.00 -72.00-161.81   34
 43  ω     60.00  85.00   1.00   22.00    --  111.00 -92.00 -30.00   25
 44  ω     85.00 110.00   1.00   22.00    --  111.00-111.00-120.00   25
 45  ω    106.00 132.00   1.00   22.00    --  111.00 111.00  60.00   26
 46  ω     97.00 123.00   1.00   22.00    --  111.00  25.00 -90.00   26
 47  ω     50.00 128.00   1.00   22.00    --  111.00 -70.00 -46.75   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0882804000
_diffrn_orient_matrix_UB_12      0.0484388000
_diffrn_orient_matrix_UB_13      0.0715148000
_diffrn_orient_matrix_UB_21      0.0212892000
_diffrn_orient_matrix_UB_22      0.1101364000
_diffrn_orient_matrix_UB_23      -0.1194662000
_diffrn_orient_matrix_UB_31      -0.1446324000
_diffrn_orient_matrix_UB_32      0.1186259000
_diffrn_orient_matrix_UB_33      0.0489262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3563
_reflns_number_total             3851
_reflns_odcompleteness_completeness 98.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+0.3318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups, All N(H,H) groups
2.a Rotating group:
 N1(H1A,H1B), N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C21(H21), C22(H22), C24(H24),
 C25(H25), C31(H31), C32(H32), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.58201(3) 0.71682(3) 0.93372(2) 0.04113(12) Uani 1 1 d . . . . .
P1 P 0.61675(6) 0.79695(6) 0.74128(5) 0.03375(15) Uani 1 1 d . . . . .
O1 O 0.54348(18) 0.96949(18) 0.70317(16) 0.0375(3) Uani 1 1 d . . . . .
O2 O 0.78253(19) 0.7690(2) 0.67800(16) 0.0423(4) Uani 1 1 d . . . . .
O3 O 0.5553(2) 0.74540(19) 0.64434(17) 0.0409(4) Uani 1 1 d . . . . .
N1 N -0.0680(3) 1.2777(3) 0.7806(2) 0.0494(5) Uani 1 1 d . . . . .
H1A H -0.1110 1.2549 0.7313 0.059 Uiso 1 1 d GR . . . .
H1B H -0.1029 1.2573 0.8592 0.059 Uiso 1 1 d GR . . . .
N2 N 1.2387(3) 0.6778(4) 0.9521(3) 0.0566(6) Uani 1 1 d . . . . .
H2A H 1.3076 0.5925 0.9483 0.068 Uiso 1 1 d GR . . . .
H2B H 1.2771 0.7443 0.9248 0.068 Uiso 1 1 d GR . . . .
N3 N 0.7328(3) 0.1772(3) 0.5390(3) 0.0523(6) Uani 1 1 d . . . . .
C10 C 0.3875(3) 1.0433(2) 0.7256(2) 0.0345(4) Uani 1 1 d . . . . .
C11 C 0.3044(3) 1.0693(2) 0.6287(2) 0.0366(5) Uani 1 1 d . . . . .
H11 H 0.3497 1.0355 0.5514 0.044 Uiso 1 1 calc R . . . .
C12 C 0.1528(3) 1.1464(3) 0.6474(2) 0.0380(5) Uani 1 1 d . . . . .
H12 H 0.0966 1.1643 0.5821 0.046 Uiso 1 1 calc R . . . .
C13 C 0.0832(3) 1.1976(2) 0.7632(2) 0.0371(5) Uani 1 1 d . . . . .
C14 C 0.1708(3) 1.1712(3) 0.8586(2) 0.0415(5) Uani 1 1 d . . . . .
H14 H 0.1267 1.2060 0.9357 0.050 Uiso 1 1 calc R . . . .
C15 C 0.3227(3) 1.0940(3) 0.8406(2) 0.0407(5) Uani 1 1 d . . . . .
H15 H 0.3800 1.0766 0.9050 0.049 Uiso 1 1 calc R . . . .
C20 C 0.8980(2) 0.7464(3) 0.7466(2) 0.0356(5) Uani 1 1 d . . . . .
C21 C 0.9378(3) 0.8624(3) 0.7493(3) 0.0463(6) Uani 1 1 d . . . . .
H21 H 0.8871 0.9559 0.7084 0.056 Uiso 1 1 calc R . . . .
C22 C 1.0545(3) 0.8376(3) 0.8140(3) 0.0494(6) Uani 1 1 d . . . . .
H22 H 1.0821 0.9154 0.8163 0.059 Uiso 1 1 calc R . . . .
C23 C 1.1313(3) 0.6988(3) 0.8754(3) 0.0424(5) Uani 1 1 d . . . . .
C24 C 1.0917(3) 0.5835(3) 0.8672(2) 0.0400(5) Uani 1 1 d . . . . .
H24 H 1.1440 0.4893 0.9058 0.048 Uiso 1 1 calc R . . . .
C25 C 0.9759(3) 0.6060(3) 0.8027(2) 0.0377(5) Uani 1 1 d . . . . .
H25 H 0.9506 0.5277 0.7972 0.045 Uiso 1 1 calc R . . . .
C30 C 0.6066(3) 0.5978(2) 0.6237(2) 0.0357(5) Uani 1 1 d . . . . .
C31 C 0.7205(3) 0.5513(3) 0.5277(2) 0.0431(5) Uani 1 1 d . . . . .
H31 H 0.7699 0.6127 0.4824 0.052 Uiso 1 1 calc R . . . .
C32 C 0.7610(3) 0.4114(3) 0.4992(2) 0.0439(6) Uani 1 1 d . . . . .
H32 H 0.8379 0.3795 0.4341 0.053 Uiso 1 1 calc R . . . .
C33 C 0.6888(3) 0.3184(3) 0.5661(2) 0.0399(5) Uani 1 1 d . . . . .
C34 C 0.5759(3) 0.3678(3) 0.6642(3) 0.0486(6) Uani 1 1 d . . . . .
H34 H 0.5277 0.3060 0.7114 0.058 Uiso 1 1 calc R . . . .
C35 C 0.5338(3) 0.5078(3) 0.6928(3) 0.0473(6) Uani 1 1 d . . . . .
H35 H 0.4572 0.5404 0.7581 0.057 Uiso 1 1 calc R . . . .
H3A H 0.785(4) 0.176(4) 0.461(4) 0.057 Uiso 1 1 d R . . . .
H3B H 0.668(4) 0.140(4) 0.567(4) 0.057 Uiso 1 1 d R . . . .


_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
Se1 P1 2.0662(6) . ?
P1 O1 1.5858(17) . ?
P1 O2 1.5818(18) . ?
P1 O3 1.5749(17) . ?
O1 C10 1.420(3) . ?
O2 C20 1.405(3) . ?
O3 C30 1.418(3) . ?
N1 H1A 0.8606 . ?
N1 H1B 0.8604 . ?
N1 C13 1.388(3) . ?
N2 H2A 0.8628 . ?
N2 H2B 0.8625 . ?
N2 C23 1.402(4) . ?
N3 C33 1.390(3) . ?
N3 H3A 0.90(4) . ?
N3 H3B 0.84(4) . ?
C10 C11 1.379(3) . ?
C10 C15 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(3) . ?
C13 C14 1.395(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9300 . ?
C20 C21 1.377(4) . ?
C20 C25 1.381(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(4) . ?
C23 C24 1.386(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(4) . ?
C25 H25 0.9300 . ?
C30 C31 1.373(4) . ?
C30 C35 1.374(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(4) . ?
C33 C34 1.388(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9300 . ?

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
O1 P1 Se1 115.59(7) . . ?
O2 P1 Se1 117.36(7) . . ?
O2 P1 O1 100.75(10) . . ?
O3 P1 Se1 117.90(8) . . ?
O3 P1 O1 100.13(9) . . ?
O3 P1 O2 102.25(10) . . ?
C10 O1 P1 120.97(15) . . ?
C20 O2 P1 123.87(15) . . ?
C30 O3 P1 123.45(14) . . ?
H1A N1 H1B 109.4 . . ?
C13 N1 H1A 109.3 . . ?
C13 N1 H1B 109.2 . . ?
H2A N2 H2B 109.1 . . ?
C23 N2 H2A 109.8 . . ?
C23 N2 H2B 109.5 . . ?
C33 N3 H3A 107(2) . . ?
C33 N3 H3B 113(2) . . ?
H3A N3 H3B 126(4) . . ?
C11 C10 O1 118.8(2) . . ?
C11 C10 C15 121.2(2) . . ?
C15 C10 O1 119.9(2) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
N1 C13 C12 120.8(2) . . ?
N1 C13 C14 121.0(2) . . ?
C14 C13 C12 118.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 119.0(2) . . ?
C10 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C21 C20 O2 119.5(2) . . ?
C21 C20 C25 121.2(2) . . ?
C25 C20 O2 119.1(2) . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(2) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 N2 120.7(3) . . ?
C24 C23 N2 120.7(3) . . ?
C24 C23 C22 118.5(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 120.5 . . ?
C24 C25 C20 119.0(2) . . ?
C24 C25 H25 120.5 . . ?
C31 C30 O3 119.1(2) . . ?
C31 C30 C35 121.2(2) . . ?
C35 C30 O3 119.5(2) . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.1(2) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 N3 120.6(3) . . ?
C32 C33 C34 118.3(2) . . ?
C34 C33 N3 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C34 119.2(2) . . ?
C30 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?


_ins_header                      
;
TITL PB-4-146_NH2_c2_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   9.899314  10.042122  10.796461  77.2372  78.1940  66.8097
ZERR    2.00   0.000698   0.000704   0.000770   0.0060   0.0060   0.0067
LATT  1
SFAC C H N O P Se
UNIT 36.00 36.00 6.00 6.00 2.00 2.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.754
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN evaporation'
####################################################################### 
# 
# 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_[3b]
_database_code_depnum_ccdc_archive 'CCDC 1938076'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2018-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6


# start Validation Reply Form
_vrf_PLAT097_PB-5-227_c4_scale   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.70 eA-3  
RESPONSE: The largest residual electron peak (Q1)
was found 0.98 Angstroms from atom P1. This was not
able to be sensibly modelled and could not be
accounted for using an appropriate twin law as
suggested by PLATON. The positioning of the residual
density suggests it may be an adsorption artifact due
to lower than ideal crystal quality.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 N3 P S4'
_chemical_formula_sum            'C18 H18 N3 P S4'
_chemical_formula_weight         435.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H18 N3 P S4'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7504(5)
_cell_length_b                   10.5449(3)
_cell_length_c                   19.9570(7)
_cell_angle_alpha                91.015(3)
_cell_angle_beta                 92.969(4)
_cell_angle_gamma                98.585(4)
_cell_volume                     2025.53(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8388
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6820
_cell_measurement_theta_min      4.5520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.116
_exptl_absorpt_correction_T_max  0.76727
_exptl_absorpt_correction_T_min  0.75475
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -1 -3 0.0291
-5 -3 2 0.0238
-5 5 4 0.0530
5 -5 -4 0.0333
0 0 -13 0.0178
0 0 13 0.0272
6 0 -3 0.0247
2 6 1 0.0465
-2 7 0 0.0481

_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.047
_exptl_crystal_size_rad          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.1608 -1.4910 -3.4350 -0.1499 0.5116 0.8461
-5.1493 -3.0774 1.6093 0.2709 -0.9138 -0.3028
-5.0016 4.5494 3.7631 0.0092 -0.0399 -0.9992
4.7734 -4.6456 -4.4736 0.0584 0.0200 0.9981
-0.3339 0.4484 -12.8767 0.9415 0.2804 0.1872
0.0167 -0.1374 12.9350 -0.9282 -0.2766 -0.2488
5.9891 0.0031 -3.0350 -0.1860 0.6631 0.6891
1.9968 5.9975 0.9738 -0.2809 0.8906 -0.3359
-2.0004 6.9934 -0.0024 0.0461 0.6270 -0.8223

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.993
_diffrn_reflns_theta_min         4.242
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  54.00   1.00    2.00    --   37.04 -57.00 150.00   84
  2  ω      8.00 108.00   1.00    2.00    --   37.04  19.00  60.00  100
  3  ω      1.00  76.00   1.00    2.00    --   37.04 -99.00 120.00   75
  4  ω    -30.00  54.00   1.00    2.00    --   37.04 -57.00 -60.00   84
  5  ω     23.00  90.00   1.00    2.00    --   37.04-125.00  30.00   67
  6  ω     18.00 106.00   1.00    2.00    --   37.04  38.00 120.00   88
  7  ω    -30.00  54.00   1.00    2.00    --   37.04 -57.00-120.00   84
  8  ω      1.00  76.00   1.00    2.00    --   37.04 -99.00-120.00   75
  9  ω     43.00 128.00   1.00   20.00    --  111.00 -50.00 120.00   85
 10  ω     41.00 113.00   1.00   20.00    --  111.00-111.00   0.00   72
 11  ω     44.00 131.00   1.00   20.00    --  111.00 -64.00 -90.00   87
 12  ω     42.00 130.00   1.00   20.00    --  111.00 -38.00  30.00   88
 13  ω     86.00 178.00   1.00   20.00    --  111.00  25.00-150.00   92
 14  ω     42.00 130.00   1.00   20.00    --  111.00 -38.00-120.00   88
 15  ω     65.00 178.00   1.00   20.00    --  111.00  12.00  30.00  113
 16  ω     84.00 178.00   1.00   20.00    --  111.00  77.00  30.00   94
 17  ω     92.00 178.00   1.00   20.00    --  111.00  38.00  90.00   86
 18  ω     42.00 109.00   1.00   20.00    --  111.00 -92.00 150.00   67
 19  ω     43.00 138.00   1.00   20.00    --  111.00 -77.00  30.00   95
 20  ω     42.00 109.00   1.00   20.00    --  111.00 -92.00-120.00   67
 21  ω   -105.00 -10.00   1.00    2.00    --  -37.04 -77.00   0.00   95
 22  ω   -105.00 -10.00   1.00    2.00    --  -37.04 -77.00 -90.00   95
 23  ω     18.00 106.00   1.00    2.00    --   37.04  38.00-150.00   88
 24  ω     10.00 105.00   1.00    2.00    --   37.04  77.00-150.00   95
 25  ω    -34.00  66.00   1.00    2.00    --   37.04 -19.00  30.00  100
 26  ω      4.00  33.00   1.00    2.00    --   37.04  89.00 123.18   29
 27  ω     86.00 178.00   1.00   20.00    --  111.00  25.00 -90.00   92
 28  ω     84.00 178.00   1.00   20.00    --  111.00  77.00   0.00   94
 29  ω     84.00 178.00   1.00   20.00    --  111.00  77.00 -30.00   94
 30  ω     86.00 178.00   1.00   20.00    --  111.00  25.00-180.00   92
 31  ω     94.00 178.00   1.00   20.00    --  111.00  50.00-150.00   84
 32  ω     92.00 178.00   1.00   20.00    --  111.00  38.00 -60.00   86
 33  ω     84.00 159.00   1.00   20.00    --  111.00  77.00-120.00   75
 34  ω     86.00 178.00   1.00   20.00    --  111.00  25.00 150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0674446000
_diffrn_orient_matrix_UB_12      -0.0127244000
_diffrn_orient_matrix_UB_13      -0.0718073000
_diffrn_orient_matrix_UB_21      0.1003848000
_diffrn_orient_matrix_UB_22      0.1183583000
_diffrn_orient_matrix_UB_23      -0.0202583000
_diffrn_orient_matrix_UB_31      0.1048086000
_diffrn_orient_matrix_UB_32      -0.0876036000
_diffrn_orient_matrix_UB_33      -0.0203031000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6441
_reflns_number_total             8041
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.750
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0894
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1308P)²+5.2849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Rotating group:
 N3(H3A,H3B), N4(H4A,H4B), N2A(H2AA,H2AB), N3A(H3AA,H3AB)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C24(H24), C25(H25), C31(H31), C32(H32), C34(H34),
 C35(H35), C41(H41), C42(H42), C44(H44), C45(H45), C21A(H21A), C22A(H22A),
 C24A(H24A), C25A(H25A), C31A(H31A), C32A(H32A), C34A(H34A), C35A(H35A),
 C41A(H41A), C42A(H42A), C44A(H44A), C45A(H45A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.32269(18) 0.30271(13) 0.15537(7) 0.0428(4) Uani 1 1 d . . . . .
S2 S 0.43832(17) 0.02665(14) 0.20798(7) 0.0416(3) Uani 1 1 d . . . . .
S3 S 0.12421(16) 0.01976(14) 0.14023(8) 0.0420(3) Uani 1 1 d . . . . .
S4 S 0.40857(16) 0.07005(13) 0.04804(7) 0.0372(3) Uani 1 1 d . . . . .
P1 P 0.32561(16) 0.12135(12) 0.13732(7) 0.0330(3) Uani 1 1 d . . . . .
N2 N 0.9753(7) 0.3761(7) 0.1973(4) 0.0602(16) Uani 1 1 d . . . . .
H2A H 1.007(10) 0.417(10) 0.233(5) 0.072 Uiso 1 1 d R . . . .
H2B H 1.051(11) 0.354(10) 0.175(5) 0.072 Uiso 1 1 d R . . . .
N3 N 0.1635(7) -0.5078(5) 0.0404(3) 0.0528(14) Uani 1 1 d . . . . .
H3A H 0.1436 -0.5608 0.0720 0.063 Uiso 1 1 d GR . . . .
H3B H 0.1034 -0.5254 0.0072 0.063 Uiso 1 1 d GR . . . .
N4 N 0.3034(8) 0.4974(6) -0.1280(3) 0.0585(16) Uani 1 1 d . . . . .
H4A H 0.3789 0.5317 -0.1457 0.070 Uiso 1 1 d GR . . . .
H4B H 0.2402 0.4736 -0.1597 0.070 Uiso 1 1 d GR . . . .
C20 C 0.6017(7) 0.1271(6) 0.2062(3) 0.0374(12) Uani 1 1 d . . . . .
C21 C 0.6982(7) 0.1043(6) 0.1607(3) 0.0420(13) Uani 1 1 d . . . . .
H21 H 0.6775 0.0346 0.1308 0.050 Uiso 1 1 calc R . . . .
C22 C 0.8240(7) 0.1825(7) 0.1588(3) 0.0455(14) Uani 1 1 d . . . . .
H22 H 0.8877 0.1648 0.1282 0.055 Uiso 1 1 calc R . . . .
C23 C 0.8567(7) 0.2893(6) 0.2031(3) 0.0446(14) Uani 1 1 d . . . . .
C24 C 0.7608(7) 0.3105(6) 0.2495(3) 0.0459(14) Uani 1 1 d . . . . .
H24 H 0.7825 0.3788 0.2803 0.055 Uiso 1 1 calc R . . . .
C25 C 0.6326(7) 0.2317(6) 0.2512(3) 0.0407(13) Uani 1 1 d . . . . .
H25 H 0.5686 0.2486 0.2819 0.049 Uiso 1 1 calc R . . . .
C30 C 0.1419(6) -0.1375(5) 0.1112(3) 0.0364(11) Uani 1 1 d . . . . .
C31 C 0.1743(6) -0.2292(6) 0.1552(3) 0.0386(12) Uani 1 1 d . . . . .
H31 H 0.1904 -0.2081 0.2007 0.046 Uiso 1 1 calc R . . . .
C32 C 0.1832(6) -0.3521(6) 0.1324(3) 0.0384(12) Uani 1 1 d . . . . .
H32 H 0.2056 -0.4130 0.1626 0.046 Uiso 1 1 calc R . . . .
C33 C 0.1586(6) -0.3849(6) 0.0643(3) 0.0396(12) Uani 1 1 d . . . . .
C34 C 0.1279(7) -0.2907(6) 0.0195(3) 0.0412(13) Uani 1 1 d . . . . .
H34 H 0.1126 -0.3111 -0.0261 0.049 Uiso 1 1 calc R . . . .
C35 C 0.1205(6) -0.1682(6) 0.0426(3) 0.0386(12) Uani 1 1 d . . . . .
H35 H 0.1012 -0.1059 0.0126 0.046 Uiso 1 1 calc R . . . .
C40 C 0.3749(6) 0.1939(5) -0.0068(3) 0.0356(11) Uani 1 1 d . . . . .
C41 C 0.2456(7) 0.1940(5) -0.0383(3) 0.0383(12) Uani 1 1 d . . . . .
H41 H 0.1737 0.1278 -0.0314 0.046 Uiso 1 1 calc R . . . .
C42 C 0.2231(7) 0.2944(6) -0.0806(3) 0.0425(13) Uani 1 1 d . . . . .
H42 H 0.1359 0.2949 -0.1017 0.051 Uiso 1 1 calc R . . . .
C43 C 0.3297(7) 0.3924(6) -0.0910(3) 0.0407(13) Uani 1 1 d . . . . .
C44 C 0.4611(7) 0.3884(6) -0.0618(3) 0.0459(14) Uani 1 1 d . . . . .
H44 H 0.5346 0.4513 -0.0710 0.055 Uiso 1 1 calc R . . . .
C45 C 0.4828(7) 0.2902(6) -0.0188(3) 0.0432(13) Uani 1 1 d . . . . .
H45 H 0.5703 0.2893 0.0020 0.052 Uiso 1 1 calc R . . . .
S1A S 0.28825(19) 0.79253(13) 0.34509(7) 0.0444(4) Uani 1 1 d . . . . .
S2A S 0.40383(16) 0.57551(13) 0.45399(7) 0.0387(3) Uani 1 1 d . . . . .
S3A S 0.09400(17) 0.51128(14) 0.36489(8) 0.0444(4) Uani 1 1 d . . . . .
S4A S 0.38963(19) 0.50742(14) 0.29608(7) 0.0448(4) Uani 1 1 d . . . . .
P1A P 0.29624(17) 0.61366(12) 0.36560(7) 0.0347(3) Uani 1 1 d . . . . .
N2A N 0.3250(9) 1.0115(6) 0.6334(3) 0.0599(16) Uani 1 1 d . . . . .
H2AA H 0.2823 0.9813 0.6678 0.072 Uiso 1 1 d GR . . . .
H2AB H 0.4126 1.0307 0.6432 0.072 Uiso 1 1 d GR . . . .
N3A N 0.1514(7) -0.0110(5) 0.4593(3) 0.0540(14) Uani 1 1 d . . . . .
H3AA H 0.2001 -0.0531 0.4350 0.065 Uiso 1 1 d GR . . . .
H3AB H 0.1822 -0.0104 0.5006 0.065 Uiso 1 1 d GR . . . .
N4A N 0.9304(9) 0.8539(9) 0.2849(5) 0.076(2) Uani 1 1 d . . . . .
H4AA H 0.992(13) 0.831(12) 0.306(6) 0.091 Uiso 1 1 d R . . . .
H4AB H 0.953(12) 0.892(11) 0.246(6) 0.091 Uiso 1 1 d R . . . .
C20A C 0.3789(7) 0.7030(5) 0.5094(3) 0.0361(12) Uani 1 1 d . . . . .
C21A C 0.4874(7) 0.8020(7) 0.5226(3) 0.0452(14) Uani 1 1 d . . . . .
H21A H 0.5713 0.8014 0.5025 0.054 Uiso 1 1 calc R . . . .
C22A C 0.4708(8) 0.9021(7) 0.5658(3) 0.0504(16) Uani 1 1 d . . . . .
H22A H 0.5444 0.9681 0.5749 0.060 Uiso 1 1 calc R . . . .
C23A C 0.3460(8) 0.9054(6) 0.5956(3) 0.0438(14) Uani 1 1 d . . . . .
C24A C 0.2393(7) 0.8039(6) 0.5835(3) 0.0418(13) Uani 1 1 d . . . . .
H24A H 0.1557 0.8038 0.6040 0.050 Uiso 1 1 calc R . . . .
C25A C 0.2563(6) 0.7024(5) 0.5411(3) 0.0378(12) Uani 1 1 d . . . . .
H25A H 0.1848 0.6337 0.5340 0.045 Uiso 1 1 calc R . . . .
C30A C 0.1202(6) 0.3564(6) 0.3928(3) 0.0388(12) Uani 1 1 d . . . . .
C31A C 0.1133(6) 0.3302(6) 0.4606(3) 0.0410(13) Uani 1 1 d . . . . .
H31A H 0.0996 0.3942 0.4911 0.049 Uiso 1 1 calc R . . . .
C32A C 0.1267(7) 0.2095(6) 0.4828(3) 0.0452(14) Uani 1 1 d . . . . .
H32A H 0.1236 0.1930 0.5284 0.054 Uiso 1 1 calc R . . . .
C33A C 0.1448(7) 0.1117(6) 0.4375(3) 0.0428(13) Uani 1 1 d . . . . .
C34A C 0.1540(7) 0.1398(6) 0.3695(3) 0.0441(14) Uani 1 1 d . . . . .
H34A H 0.1683 0.0759 0.3390 0.053 Uiso 1 1 calc R . . . .
C35A C 0.1422(7) 0.2605(6) 0.3471(3) 0.0440(14) Uani 1 1 d . . . . .
H35A H 0.1488 0.2781 0.3018 0.053 Uiso 1 1 calc R . . . .
C40A C 0.5533(7) 0.6087(6) 0.2925(3) 0.0414(13) Uani 1 1 d . . . . .
C41A C 0.5687(8) 0.7052(6) 0.2451(3) 0.0469(15) Uani 1 1 d . . . . .
H41A H 0.4938 0.7169 0.2163 0.056 Uiso 1 1 calc R . . . .
C42A C 0.6927(9) 0.7818(7) 0.2411(4) 0.0537(17) Uani 1 1 d . . . . .
H42A H 0.7023 0.8440 0.2085 0.064 Uiso 1 1 calc R . . . .
C43A C 0.8070(8) 0.7691(7) 0.2851(4) 0.0535(17) Uani 1 1 d . . . . .
C44A C 0.7891(8) 0.6724(7) 0.3322(4) 0.0542(17) Uani 1 1 d . . . . .
H44A H 0.8633 0.6615 0.3616 0.065 Uiso 1 1 calc R . . . .
C45A C 0.6655(7) 0.5935(6) 0.3361(3) 0.0462(14) Uani 1 1 d . . . . .
H45A H 0.6564 0.5296 0.3678 0.055 Uiso 1 1 calc R . . . .


_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
S1 P1 1.9444(19) . ?
S2 P1 2.1002(19) . ?
S2 C20 1.779(6) . ?
S3 P1 2.096(2) . ?
S3 C30 1.782(6) . ?
S4 P1 2.0898(19) . ?
S4 C40 1.776(6) . ?
N2 H2A 0.85(10) . ?
N2 H2B 0.94(10) . ?
N2 C23 1.374(10) . ?
N3 H3A 0.8603 . ?
N3 H3B 0.8607 . ?
N3 C33 1.381(8) . ?
N4 H4A 0.8670 . ?
N4 H4B 0.8666 . ?
N4 C43 1.388(8) . ?
C20 C21 1.385(9) . ?
C20 C25 1.396(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.407(10) . ?
C23 C24 1.388(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(10) . ?
C25 H25 0.9300 . ?
C30 C31 1.377(8) . ?
C30 C35 1.400(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.398(9) . ?
C33 C34 1.403(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(9) . ?
C35 H35 0.9300 . ?
C40 C41 1.379(9) . ?
C40 C45 1.383(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.402(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.379(9) . ?
C43 C44 1.387(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(9) . ?
C45 H45 0.9300 . ?
S1A P1A 1.9492(19) . ?
S2A P1A 2.0816(18) . ?
S2A C20A 1.778(6) . ?
S3A P1A 2.101(2) . ?
S3A C30A 1.784(6) . ?
S4A P1A 2.095(2) . ?
S4A C40A 1.788(7) . ?
N2A H2AA 0.8628 . ?
N2A H2AB 0.8602 . ?
N2A C23A 1.384(8) . ?
N3A H3AA 0.8593 . ?
N3A H3AB 0.8604 . ?
N3A C33A 1.383(8) . ?
N4A H4AA 0.79(12) . ?
N4A H4AB 0.90(11) . ?
N4A C43A 1.388(12) . ?
C20A C21A 1.382(9) . ?
C20A C25A 1.381(9) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.385(9) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.386(10) . ?
C23A C24A 1.385(9) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.388(8) . ?
C25A H25A 0.9300 . ?
C30A C31A 1.389(9) . ?
C30A C35A 1.398(9) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.377(9) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.397(9) . ?
C33A C34A 1.398(9) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.376(9) . ?
C35A H35A 0.9300 . ?
C40A C41A 1.398(9) . ?
C40A C45A 1.392(9) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.357(11) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.407(12) . ?
C43A C44A 1.396(11) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.364(11) . ?
C45A H45A 0.9300 . ?

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 S2 P1 98.71(18) . . ?
C30 S3 P1 103.6(2) . . ?
C40 S4 P1 103.08(19) . . ?
S1 P1 S2 116.32(9) . . ?
S1 P1 S3 109.71(9) . . ?
S1 P1 S4 117.66(9) . . ?
S3 P1 S2 102.53(8) . . ?
S4 P1 S2 101.16(8) . . ?
S4 P1 S3 108.07(8) . . ?
H2A N2 H2B 107(9) . . ?
C23 N2 H2A 116(7) . . ?
C23 N2 H2B 122(6) . . ?
H3A N3 H3B 109.5 . . ?
C33 N3 H3A 108.9 . . ?
C33 N3 H3B 109.0 . . ?
H4A N4 H4B 108.9 . . ?
C43 N4 H4A 109.4 . . ?
C43 N4 H4B 110.2 . . ?
C21 C20 S2 121.2(5) . . ?
C21 C20 C25 119.4(6) . . ?
C25 C20 S2 119.4(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.3(6) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
N2 C23 C22 121.0(7) . . ?
N2 C23 C24 120.6(7) . . ?
C24 C23 C22 118.2(6) . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(6) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 H25 120.4 . . ?
C24 C25 C20 119.2(6) . . ?
C24 C25 H25 120.4 . . ?
C31 C30 S3 121.2(5) . . ?
C31 C30 C35 119.7(5) . . ?
C35 C30 S3 119.1(4) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(5) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
N3 C33 C32 121.4(6) . . ?
N3 C33 C34 119.7(6) . . ?
C32 C33 C34 119.0(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C41 C40 S4 121.5(4) . . ?
C41 C40 C45 120.1(5) . . ?
C45 C40 S4 118.4(5) . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(6) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(6) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 N4 119.9(7) . . ?
C42 C43 C44 119.6(5) . . ?
C44 C43 N4 120.4(6) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(6) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 C44 120.2(6) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C20A S2A P1A 103.41(18) . . ?
C30A S3A P1A 103.6(2) . . ?
C40A S4A P1A 99.51(19) . . ?
S1A P1A S2A 117.85(9) . . ?
S1A P1A S3A 109.74(10) . . ?
S1A P1A S4A 116.68(9) . . ?
S2A P1A S3A 108.59(9) . . ?
S2A P1A S4A 100.49(8) . . ?
S4A P1A S3A 102.02(8) . . ?
H2AA N2A H2AB 110.4 . . ?
C23A N2A H2AA 105.6 . . ?
C23A N2A H2AB 91.2 . . ?
H3AA N3A H3AB 109.6 . . ?
C33A N3A H3AA 113.4 . . ?
C33A N3A H3AB 111.6 . . ?
H4AA N4A H4AB 116(10) . . ?
C43A N4A H4AA 113(10) . . ?
C43A N4A H4AB 118(8) . . ?
C21A C20A S2A 118.7(5) . . ?
C25A C20A S2A 121.5(5) . . ?
C25A C20A C21A 119.8(6) . . ?
C20A C21A H21A 120.1 . . ?
C20A C21A C22A 119.8(6) . . ?
C22A C21A H21A 120.1 . . ?
C21A C22A H22A 119.5 . . ?
C21A C22A C23A 120.9(6) . . ?
C23A C22A H22A 119.5 . . ?
N2A C23A C22A 120.8(7) . . ?
N2A C23A C24A 120.3(7) . . ?
C24A C23A C22A 118.8(6) . . ?
C23A C24A H24A 119.8 . . ?
C23A C24A C25A 120.4(6) . . ?
C25A C24A H24A 119.8 . . ?
C20A C25A C24A 120.2(6) . . ?
C20A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C31A C30A S3A 119.2(5) . . ?
C31A C30A C35A 119.9(5) . . ?
C35A C30A S3A 120.8(5) . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.2(6) . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A H32A 119.7 . . ?
C31A C32A C33A 120.5(6) . . ?
C33A C32A H32A 119.7 . . ?
N3A C33A C32A 120.5(6) . . ?
N3A C33A C34A 120.6(6) . . ?
C32A C33A C34A 118.8(6) . . ?
C33A C34A H34A 119.5 . . ?
C35A C34A C33A 120.9(6) . . ?
C35A C34A H34A 119.5 . . ?
C30A C35A H35A 120.2 . . ?
C34A C35A C30A 119.6(6) . . ?
C34A C35A H35A 120.2 . . ?
C41A C40A S4A 119.3(5) . . ?
C45A C40A S4A 121.3(5) . . ?
C45A C40A C41A 119.4(7) . . ?
C40A C41A H41A 119.9 . . ?
C42A C41A C40A 120.1(7) . . ?
C42A C41A H41A 119.9 . . ?
C41A C42A H42A 119.3 . . ?
C41A C42A C43A 121.4(7) . . ?
C43A C42A H42A 119.3 . . ?
N4A C43A C42A 121.6(8) . . ?
N4A C43A C44A 120.8(8) . . ?
C44A C43A C42A 117.4(7) . . ?
C43A C44A H44A 119.1 . . ?
C45A C44A C43A 121.7(7) . . ?
C45A C44A H44A 119.1 . . ?
C40A C45A H45A 120.0 . . ?
C44A C45A C40A 119.9(6) . . ?
C44A C45A H45A 120.0 . . ?


_ins_header                      
;
TITL PB-5-227_c4_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   9.750379  10.544871  19.957043  91.0154  92.9692  98.5851
ZERR    4.00   0.000538   0.000319   0.000654   0.0026   0.0035   0.0035
LATT  1
SFAC C H N P S
UNIT 72.00 72.00 12.00 4.00 16.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.770


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN evaporation'
####################################################################### 
# 
# 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_[2d]
_database_code_depnum_ccdc_archive 'CCDC 1938075'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2018-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_THETM01_PB-4-150_sq         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals were very weakly diffracting, 
even with prolonged exposure times using synchrotron 
radiation. Though data was collected to a resolution 
of 0.84 Angstroms, no reflections were observed beyond 
a resolution of 1.01 Angstroms. However, the identity 
of the structure was clearly established without issue.
;
_vrf_REFNR01_PB-4-150_sq         
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: The crystals were very weakly diffracting, 
even with prolonged exposure times using synchrotron 
radiation. Though data was collected to a resolution 
of 0.84 Angstroms, no reflections were observed beyond 
a resolution of 1.01 Angstroms. Therefore, less 
reflections were collected than the ideal ratio of 
1:8 (parameter:reflections), though a ratio of 1:7.8 
was achieved. However, the identity of the structure 
was clearly established without issue.
;
_vrf_PLAT341_PB-4-150_sq         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01861 Ang.  
RESPONSE: The crystals were very weakly diffracting, 
even with prolonged exposure times using synchrotron 
radiation. Though data was collected to a resolution 
of 0.84 Angstroms, no reflections were observed beyond 
a resolution of 1.01 Angstroms. Therefore, the precision 
of the data was diminished as a direct consequence. 
However, the identity of the structure was clearly 
established without issue.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H108 Co4 N24 O12 P4 Se4, 8(B F4)'
_chemical_formula_sum            'C144 H108 B8 Co4 F32 N24 O12 P4 Se4'
_chemical_formula_weight         3736.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.505(8)
_cell_length_b                   12.145(2)
_cell_length_c                   41.753(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.41(3)
_cell_angle_gamma                90
_cell_volume                     18683(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2474
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      0.4
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7472
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.399
_diffrn_reflns_Laue_measured_fraction_max 0.728
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21615
_diffrn_reflns_point_group_measured_fraction_full 0.399
_diffrn_reflns_point_group_measured_fraction_max 0.728
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.429
_diffrn_reflns_theta_min         1.099
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'φ scans'
_diffrn_measured_fraction_theta_full 0.399
_diffrn_measured_fraction_theta_max 0.728
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4599
_reflns_number_total             6739
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     970
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1325P)²+385.0347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2495
_refine_ls_wR_factor_ref         0.2724
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 F21, B2, F22, F23, F24
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 B4, F41, F42, F43, F44
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F14, B1, F11, F12, F13
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F53, B5, F51, F52, F54
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
F21 \\sim B2 \\sim F22 \\sim F23 \\sim F24: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
F42 \\sim B4 \\sim F41 \\sim F43 \\sim F44: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
F14 \\sim B1 \\sim F11 \\sim F12 \\sim F13: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
F53 \\sim B5 \\sim F51 \\sim F52 \\sim F54: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C159, Se1, P1, O11, O12, O13, C111, C131, C151, C116, C112, C136, C132, C156,
 C152, H116, C115, H112, C113, H136, C135, H132, C133, H156, C155, H152, C153,
 C114, H115, H113, C134, H135, H133, C154, H155, H153, N117, N137, N157, Co1,
 C118, Co2, C138, Co2, C158, N217, N257, N124, N224, N264, H118, C119, N157,
 N237, N144, N164, N244, H138, C139, N137, N237, N144, N164, N244, H158, C159,
 C214, C218, C254, C258, C123, C223, C219, C263, C259, C120, C154, C158, C234,
 C238, C143, C163, C243, C239, C140, C134, C138, C234, C238, C143, C139, C163,
 C243, C239, C160, C215, C213, H218, C255, C253, H258, H123, C122, H223, C222,
 C220, H263, C262, C260, H120, C121, C153, C155, H158, C235, C233, H238, C142,
 H143, H163, C162, C160, H243, C242, C240, H140, C141, C133, C135, H138, C235,
 C233, H238, C142, H143, C140, H163, C162, H243, C242, C240, C161, H160, H215,
 C216, C212, H213, H255, C256, C252, H253, H122, H222, C221, H220, H262, C261,
 H260, H121, C152, H153, C156, H155, H235, C236, C232, H233, H142, H162, C161,
 H160, C241, H242, H240, H141, C132, H133, C136, H135, H235, C236, C232, H233,
 H142, C141, H140, H162, C241, H242, H240, H161, H216, C211, H212, H256, C251,
 H252, H221, H261, C151, H152, H156, H236, C231, H232, H161, H241, C131, H132,
 H136, H236, C231, H232, H141, H241, O21, O23, O13, O22, O12, O22, P2, P2, P1,
 Se2, O23, Se2, O21, Se1, O11, C251, C211, C111, C256, C252, C216, C212, C116,
 C112, C255, H256, H252, C253, C215, H216, H212, C213, H116, C115, H112, C113,
 H255, C254, H253, H215, C214, H213, C114, H115, H113, N257, N217, N117, Co1,
 C258, C218, C118, N124, N224, N264, H258, C259, H218, C219, H118, C119, C123,
 C223, C263, C260, C220, C120, H123, C122, H223, C222, H263, C262, C261, H260,
 C221, H220, H120, C121, H122, H222, H262, H261, H221, H121
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
5.a Free rotating group:
 B1(F11,F12,F13,F14), B2(F21,F22,F23,F24), B4(F41,F42,F43,F44), B5(F51,F52,F53,
 F54)
5.b Aromatic/amide H refined with riding coordinates:
 C116(H116), C112(H112), C113(H113), C115(H115), C118(H118), C123(H123),
 C120(H120), C121(H121), C122(H122), C136(H136), C132(H132), C133(H133),
 C135(H135), C138(H138), C142(H142), C143(H143), C140(H140), C141(H141),
 C156(H156), C152(H152), C153(H153), C155(H155), C158(H158), C163(H163),
 C162(H162), C161(H161), C160(H160), C215(H215), C216(H216), C212(H212),
 C213(H213), C218(H218), C223(H223), C222(H222), C221(H221), C220(H220),
 C235(H235), C236(H236), C232(H232), C233(H233), C238(H238), C243(H243),
 C240(H240), C241(H241), C242(H242), C255(H255), C256(H256), C252(H252),
 C253(H253), C258(H258), C263(H263), C262(H262), C261(H261), C260(H260)
5.c Fitted hexagon refined as free rotating group:
 C116(C111,C112,C113,C114,C115), C123(N124,C119,C120,C121,C122), C136(C131,
 C132,C133,C134,C135), C142(C143,N144,C139,C140,C141), C156(C151,C152,C153,C154,
 C155), C163(C162,C161,C160,C159,N164), C215(C216,C211,C212,C213,C214),
 C223(C222,C221,C220,C219,N224), C234(C235,C236,C231,C232,C233), C243(N244,C239,
 C240,C241,C242), C255(C256,C251,C252,C253,C254), C263(C262,C261,C260,C259,N264)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.46999(5) 0.58610(14) 0.78050(5) 0.0828(7) Uani 1 1 d . U . . .
Se2 Se 0.54913(5) 0.77533(15) 0.79908(5) 0.0834(7) Uani 1 1 d . U . . .
Co1 Co 0.34055(7) 0.99224(19) 0.78729(7) 0.0846(8) Uani 1 1 d . U . . .
Co2 Co 0.62613(7) 0.3776(2) 0.94623(7) 0.0963(9) Uani 1 1 d . U . . .
P1 P 0.43701(13) 0.4509(4) 0.76867(13) 0.0802(14) Uani 1 1 d . U . . .
P2 P 0.55241(13) 0.9123(4) 0.82894(13) 0.0762(14) Uani 1 1 d . U . . .
O11 O 0.3948(3) 0.4674(8) 0.7556(3) 0.084(3) Uani 1 1 d . U . . .
O12 O 0.4455(3) 0.3643(9) 0.8009(3) 0.085(3) Uani 1 1 d . U . . .
O13 O 0.4356(3) 0.3659(8) 0.7389(3) 0.075(3) Uani 1 1 d . U . . .
O21 O 0.5203(3) 0.9986(8) 0.8146(3) 0.076(3) Uani 1 1 d . U . . .
O22 O 0.5590(3) 0.8986(8) 0.8688(3) 0.078(3) Uani 1 1 d . U . . .
O23 O 0.5851(3) 0.9968(8) 0.8366(3) 0.079(3) Uani 1 1 d . U . . .
N117 N 0.3229(4) 0.8571(11) 0.7501(4) 0.084(4) Uani 1 1 d . U . . .
N137 N 0.5861(4) 0.2701(12) 0.9051(4) 0.089(4) Uani 1 1 d . U . . .
N157 N 0.3584(4) 0.4489(11) 0.5915(4) 0.087(4) Uani 1 1 d . U . . .
N217 N 0.3914(4) 0.9276(11) 0.8233(4) 0.080(3) Uani 1 1 d . U . . .
N237 N 0.5908(4) 0.5046(12) 0.9473(4) 0.101(4) Uani 1 1 d . U . . .
N257 N 0.6342(4) 1.1013(11) 0.7364(4) 0.081(4) Uani 1 1 d . U . . .
C116 C 0.3746(3) 0.6024(8) 0.7833(3) 0.085(5) Uani 1 1 d . U . . .
H116 H 0.3842 0.5595 0.8047 0.102 Uiso 1 1 calc R U . . .
C111 C 0.3791(3) 0.5683(7) 0.7539(3) 0.079(4) Uani 1 1 d G U . . .
C112 C 0.3650(3) 0.6311(10) 0.7225(3) 0.093(5) Uani 1 1 d G U . . .
H112 H 0.3681 0.6077 0.7024 0.112 Uiso 1 1 calc R U . . .
C113 C 0.3464(3) 0.7280(9) 0.7206(3) 0.107(6) Uani 1 1 d G U . . .
H113 H 0.3368 0.7709 0.6992 0.128 Uiso 1 1 calc R U . . .
C114 C 0.3419(3) 0.7621(7) 0.7500(3) 0.074(4) Uani 1 1 d G U . . .
C115 C 0.3560(3) 0.6993(9) 0.7814(3) 0.086(5) Uani 1 1 d G U . . .
H115 H 0.3529 0.7226 0.8015 0.103 Uiso 1 1 calc R U . . .
C118 C 0.2912(5) 0.8681(14) 0.7234(5) 0.083(4) Uani 1 1 d . U . . .
H118 H 0.2816 0.8139 0.7050 0.099 Uiso 1 1 calc R U . . .
C123 C 0.2685(3) 1.1338(9) 0.7518(3) 0.112(6) Uani 1 1 d . U . . .
H123 H 0.2800 1.1848 0.7710 0.135 Uiso 1 1 calc R U . . .
N124 N 0.2870(2) 1.0405(9) 0.7500(3) 0.090(4) Uani 1 1 d G U . . .
C119 C 0.2701(3) 0.9660(8) 0.7219(3) 0.088(5) Uani 1 1 d G U . . .
C120 C 0.2347(3) 0.9848(10) 0.6955(3) 0.118(7) Uani 1 1 d G U . . .
H120 H 0.2232 0.9339 0.6763 0.141 Uiso 1 1 calc R U . . .
C121 C 0.2162(3) 1.0782(12) 0.6972(3) 0.126(7) Uani 1 1 d G U . . .
H121 H 0.1921 1.0910 0.6792 0.152 Uiso 1 1 calc R U . . .
C122 C 0.2331(3) 1.1527(9) 0.7254(4) 0.126(7) Uani 1 1 d G U . . .
H122 H 0.2204 1.2165 0.7266 0.152 Uiso 1 1 calc R U . . .
C136 C 0.5047(3) 0.2942(9) 0.8161(2) 0.076(4) Uani 1 1 d . U . . .
H136 H 0.4979 0.2812 0.7914 0.091 Uiso 1 1 calc R U . . .
C131 C 0.4797(2) 0.3389(8) 0.8260(3) 0.073(4) Uani 1 1 d G U . . .
C132 C 0.4897(3) 0.3580(9) 0.8622(3) 0.083(4) Uani 1 1 d G U . . .
H132 H 0.4726 0.3885 0.8690 0.100 Uiso 1 1 calc R U . . .
C133 C 0.5246(3) 0.3326(9) 0.8884(2) 0.094(5) Uani 1 1 d G U . . .
H133 H 0.5313 0.3457 0.9132 0.113 Uiso 1 1 calc R U . . .
C134 C 0.5495(2) 0.2880(9) 0.8785(3) 0.078(4) Uani 1 1 d G U . . .
C135 C 0.5396(3) 0.2688(8) 0.8423(3) 0.071(4) Uani 1 1 d G U . . .
H135 H 0.5566 0.2383 0.8356 0.086 Uiso 1 1 calc R U . . .
C138 C 0.6005(5) 0.1799(15) 0.9025(5) 0.089(5) Uani 1 1 d . U . . .
H138 H 0.5853 0.1258 0.8860 0.107 Uiso 1 1 calc R U . . .
C142 C 0.7120(3) 0.1266(12) 0.9672(5) 0.176(11) Uani 1 1 d . U . . .
H142 H 0.7373 0.1162 0.9822 0.212 Uiso 1 1 calc R U . . .
C143 C 0.6950(3) 0.2211(10) 0.9706(4) 0.175(12) Uani 1 1 d G U . . .
H143 H 0.7086 0.2754 0.9879 0.210 Uiso 1 1 calc R U . . .
N144 N 0.6580(3) 0.2363(8) 0.9486(3) 0.100(4) Uani 1 1 d G U . . .
C139 C 0.6381(3) 0.1568(10) 0.9231(3) 0.099(5) Uani 1 1 d G U . . .
C140 C 0.6552(4) 0.0623(9) 0.9197(4) 0.121(7) Uani 1 1 d G U . . .
H140 H 0.6416 0.0080 0.9024 0.145 Uiso 1 1 calc R U . . .
C141 C 0.6921(4) 0.0472(10) 0.9417(5) 0.181(12) Uani 1 1 d G U . . .
H141 H 0.7038 -0.0175 0.9394 0.217 Uiso 1 1 calc R U . . .
C156 C 0.3828(3) 0.3369(8) 0.6821(3) 0.092(5) Uani 1 1 d . U . . .
H156 H 0.3739 0.2853 0.6932 0.111 Uiso 1 1 calc R U . . .
C151 C 0.4151(3) 0.3926(9) 0.7026(2) 0.074(4) Uani 1 1 d G U . . .
C152 C 0.4281(2) 0.4680(8) 0.6864(3) 0.080(5) Uani 1 1 d G U . . .
H152 H 0.4502 0.5061 0.7004 0.096 Uiso 1 1 calc R U . . .
C153 C 0.4089(3) 0.4877(8) 0.6495(3) 0.075(4) Uani 1 1 d G U . . .
H153 H 0.4178 0.5393 0.6384 0.090 Uiso 1 1 calc R U . . .
C154 C 0.3766(3) 0.4320(9) 0.6289(2) 0.072(4) Uani 1 1 d G U . . .
C155 C 0.3636(2) 0.3565(9) 0.6452(3) 0.093(5) Uani 1 1 d G U . . .
H155 H 0.3415 0.3184 0.6311 0.112 Uiso 1 1 calc R U . . .
C158 C 0.3271(5) 0.5005(15) 0.5758(5) 0.098(5) Uani 1 1 d . U . . .
H158 H 0.3160 0.5250 0.5900 0.118 Uiso 1 1 calc R U . . .
C163 C 0.3146(3) 0.4940(10) 0.4839(3) 0.108(6) Uani 1 1 d . U . . .
H163 H 0.3262 0.4610 0.4714 0.130 Uiso 1 1 calc R U . . .
C162 C 0.2853(3) 0.5645(11) 0.4659(2) 0.120(7) Uani 1 1 d G U . . .
H162 H 0.2770 0.5796 0.4410 0.144 Uiso 1 1 calc R U . . .
C161 C 0.2683(3) 0.6128(9) 0.4842(3) 0.102(5) Uani 1 1 d G U . . .
H161 H 0.2483 0.6610 0.4719 0.123 Uiso 1 1 calc R U . . .
C160 C 0.2805(3) 0.5908(10) 0.5207(3) 0.099(5) Uani 1 1 d G U . . .
H160 H 0.2689 0.6238 0.5332 0.119 Uiso 1 1 calc R U . . .
C159 C 0.3098(3) 0.5203(10) 0.5387(2) 0.097(5) Uani 1 1 d G U . . .
N164 N 0.3268(3) 0.4720(8) 0.5203(3) 0.094(4) Uani 1 1 d G U . . .
C215 C 0.4505(3) 1.0169(8) 0.8454(3) 0.078(4) Uani 1 1 d . U . . .
H215 H 0.4461 1.0572 0.8625 0.094 Uiso 1 1 calc R U . . .
C216 C 0.4822(3) 1.0342(8) 0.8427(3) 0.082(5) Uani 1 1 d G U . . .
H216 H 0.4996 1.0863 0.8580 0.098 Uiso 1 1 calc R U . . .
C211 C 0.4887(2) 0.9752(9) 0.8177(3) 0.072(4) Uani 1 1 d G U . . .
C212 C 0.4633(3) 0.8989(8) 0.7953(3) 0.075(4) Uani 1 1 d G U . . .
H212 H 0.4677 0.8586 0.7782 0.090 Uiso 1 1 calc R U . . .
C213 C 0.4315(3) 0.8816(8) 0.7980(3) 0.079(4) Uani 1 1 d G U . . .
H213 H 0.4142 0.8294 0.7828 0.095 Uiso 1 1 calc R U . . .
C214 C 0.4251(2) 0.9406(9) 0.8231(3) 0.075(4) Uani 1 1 d G U . . .
C218 C 0.3916(5) 0.8844(15) 0.8516(5) 0.091(5) Uani 1 1 d . U . . .
H218 H 0.4142 0.8641 0.8712 0.109 Uiso 1 1 calc R U . . .
C223 C 0.2949(3) 0.8974(10) 0.8247(3) 0.105(6) Uani 1 1 d . U . . .
H223 H 0.2738 0.9252 0.8048 0.125 Uiso 1 1 calc R U . . .
C222 C 0.2923(3) 0.8472(12) 0.8533(4) 0.121(7) Uani 1 1 d G U . . .
H222 H 0.2694 0.8406 0.8530 0.145 Uiso 1 1 calc R U . . .
C221 C 0.3233(4) 0.8066(11) 0.8824(3) 0.123(7) Uani 1 1 d G U . . .
H221 H 0.3215 0.7723 0.9019 0.147 Uiso 1 1 calc R U . . .
C220 C 0.3568(3) 0.8162(12) 0.8829(3) 0.125(7) Uani 1 1 d G U . . .
H220 H 0.3780 0.7885 0.9027 0.150 Uiso 1 1 calc R U . . .
C219 C 0.3595(3) 0.8665(11) 0.8542(4) 0.097(5) Uani 1 1 d G U . . .
N224 N 0.3285(3) 0.9071(9) 0.8251(3) 0.089(4) Uani 1 1 d G U . . .
C234 C 0.5817(3) 0.6052(8) 0.9274(3) 0.093(5) Uani 1 1 d . U . . .
C235 C 0.6097(3) 0.6727(10) 0.9295(3) 0.106(6) Uani 1 1 d G U . . .
H235 H 0.6342 0.6531 0.9448 0.127 Uiso 1 1 calc R U . . .
C236 C 0.6017(3) 0.7688(9) 0.9092(3) 0.097(5) Uani 1 1 d G U . . .
H236 H 0.6209 0.8150 0.9107 0.116 Uiso 1 1 calc R U . . .
C231 C 0.5659(3) 0.7975(8) 0.8868(3) 0.082(4) Uani 1 1 d G U . . .
C232 C 0.5379(2) 0.7301(10) 0.8847(3) 0.096(5) Uani 1 1 d G U . . .
H232 H 0.5134 0.7497 0.8694 0.115 Uiso 1 1 calc R U . . .
C233 C 0.5458(3) 0.6339(9) 0.9050(3) 0.095(5) Uani 1 1 d G U . . .
H233 H 0.5267 0.5878 0.9035 0.114 Uiso 1 1 calc R U . . .
C238 C 0.5761(6) 0.4829(16) 0.9683(5) 0.109(5) Uani 1 1 d . U . . .
H238 H 0.5602 0.5341 0.9711 0.131 Uiso 1 1 calc R U . . .
C243 C 0.6202(4) 0.2158(11) 1.0024(4) 0.129(6) Uani 1 1 d . U . . .
H243 H 0.6383 0.1713 1.0010 0.155 Uiso 1 1 calc R U . . .
N244 N 0.6108(4) 0.3163(11) 0.9844(3) 0.110(4) Uani 1 1 d G U . . .
C239 C 0.5843(4) 0.3814(9) 0.9865(3) 0.117(6) Uani 1 1 d G U . . .
C240 C 0.5672(4) 0.3462(12) 1.0066(4) 0.141(7) Uani 1 1 d G U . . .
H240 H 0.5491 0.3908 1.0081 0.169 Uiso 1 1 calc R U . . .
C241 C 0.5766(5) 0.2458(13) 1.0246(4) 0.176(10) Uani 1 1 d G U . . .
H241 H 0.5650 0.2217 1.0383 0.211 Uiso 1 1 calc R U . . .
C242 C 0.6031(5) 0.1806(10) 1.0225(4) 0.150(8) Uani 1 1 d G U . . .
H242 H 0.6096 0.1120 1.0347 0.180 Uiso 1 1 calc R U . . .
C255 C 0.5869(3) 1.1047(8) 0.7551(2) 0.074(4) Uani 1 1 d . U . . .
H255 H 0.5716 1.1431 0.7336 0.089 Uiso 1 1 calc R U . . .
C256 C 0.5743(2) 1.0773(9) 0.7797(3) 0.079(4) Uani 1 1 d G U . . .
H256 H 0.5503 1.0968 0.7749 0.094 Uiso 1 1 calc R U . . .
C251 C 0.5967(3) 1.0211(9) 0.8112(3) 0.074(4) Uani 1 1 d G U . . .
C252 C 0.6317(3) 0.9924(9) 0.8181(3) 0.087(5) Uani 1 1 d G U . . .
H252 H 0.6470 0.9541 0.8396 0.104 Uiso 1 1 calc R U . . .
C253 C 0.6443(2) 1.0199(9) 0.7936(3) 0.096(5) Uani 1 1 d G U . . .
H253 H 0.6683 1.0003 0.7983 0.115 Uiso 1 1 calc R U . . .
C254 C 0.6219(3) 1.0761(9) 0.7621(3) 0.076(4) Uani 1 1 d G U . . .
C258 C 0.6272(5) 1.1916(16) 0.7219(6) 0.101(6) Uani 1 1 d . U . . .
H258 H 0.6169 1.2453 0.7310 0.121 Uiso 1 1 calc R U . . .
C263 C 0.6578(4) 1.1596(10) 0.6532(4) 0.134(8) Uani 1 1 d . U . . .
H263 H 0.6691 1.1042 0.6459 0.161 Uiso 1 1 calc R U . . .
C262 C 0.6487(5) 1.2601(12) 0.6353(4) 0.160(10) Uani 1 1 d G U . . .
H262 H 0.6539 1.2734 0.6157 0.192 Uiso 1 1 calc R U . . .
C261 C 0.6320(5) 1.3411(9) 0.6460(4) 0.148(9) Uani 1 1 d G U . . .
H261 H 0.6258 1.4098 0.6337 0.177 Uiso 1 1 calc R U . . .
C260 C 0.6244(4) 1.3217(9) 0.6746(4) 0.149(9) Uani 1 1 d G U . . .
H260 H 0.6130 1.3771 0.6819 0.178 Uiso 1 1 calc R U . . .
C259 C 0.6335(4) 1.2212(10) 0.6925(3) 0.101(5) Uani 1 1 d G U . . .
N264 N 0.6501(3) 1.1401(8) 0.6818(3) 0.098(4) Uani 1 1 d G U . . .
B1 B 0.4265(4) 0.6102(13) 0.8873(4) 0.334(14) Uani 1 1 d . U . . .
F11 F 0.4501(6) 0.6944(14) 0.8885(8) 0.416(16) Uani 1 1 d G U . . .
F12 F 0.4346(6) 0.5135(13) 0.8742(6) 0.280(9) Uani 1 1 d G U . . .
F13 F 0.4305(8) 0.592(2) 0.9221(4) 0.410(15) Uani 1 1 d G U . . .
F14 F 0.3906(5) 0.641(2) 0.8644(6) 0.374(13) Uani 1 1 d G U . . .
B2 B 0.2364(4) 0.3412(12) 0.5684(4) 0.295(11) Uani 1 1 d . U . . .
F21 F 0.2595(6) 0.3689(18) 0.5534(6) 0.323(11) Uani 1 1 d G U . . .
F22 F 0.2217(6) 0.2363(15) 0.5564(6) 0.323(11) Uani 1 1 d G U . . .
F23 F 0.2083(6) 0.419(2) 0.5575(7) 0.399(13) Uani 1 1 d G U . . .
F24 F 0.2562(6) 0.3414(19) 0.6061(4) 0.323(11) Uani 1 1 d G U . . .
B4 B 0.3038(2) 0.7715(7) 0.6131(2) 0.167(7) Uani 1 1 d . U . . .
F41 F 0.3236(4) 0.8308(12) 0.5993(4) 0.247(7) Uani 1 1 d G U . . .
F42 F 0.2715(3) 0.7330(11) 0.5846(3) 0.208(6) Uani 1 1 d G U . . .
F43 F 0.3244(3) 0.6818(9) 0.6333(3) 0.175(5) Uani 1 1 d G U . . .
F44 F 0.2956(3) 0.8404(10) 0.6354(3) 0.194(6) Uani 1 1 d G U . . .
B5 B 0.4309(7) 1.0595(16) 0.9343(5) 0.511(18) Uani 1 1 d . U . A -1
F51 F 0.4302(11) 1.116(2) 0.9048(8) 0.505(18) Uani 1 1 d G U . A -1
F52 F 0.4450(10) 0.954(2) 0.9359(9) 0.480(17) Uani 1 1 d G U . A -1
F53 F 0.3956(7) 1.051(3) 0.9304(9) 0.467(16) Uani 1 1 d G U . A -1
F54 F 0.4529(10) 1.117(3) 0.9662(7) 0.55(2) Uani 1 1 d G U . A -1


_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
Se1 P1 2.047(5) . ?
Se2 P2 2.045(5) . ?
Co1 N117 2.145(14) . ?
Co1 N217 2.100(14) . ?
Co1 N257 2.188(14) 2_656 ?
Co1 N124 2.127(9) . ?
Co1 N224 2.132(9) . ?
Co1 N264 2.140(10) 2_656 ?
Co2 N137 2.187(14) . ?
Co2 N157 2.141(15) 2_656 ?
Co2 N237 2.144(16) . ?
Co2 N144 2.143(9) . ?
Co2 N164 2.138(12) 2_656 ?
Co2 N244 2.108(11) . ?
P1 O11 1.591(12) . ?
P1 O12 1.616(12) . ?
P1 O13 1.596(11) . ?
P2 O21 1.582(11) . ?
P2 O22 1.565(12) . ?
P2 O23 1.612(11) . ?
O11 C111 1.373(12) . ?
O12 C131 1.356(12) . ?
O13 C151 1.391(12) . ?
O21 C211 1.405(12) . ?
O22 C231 1.399(13) . ?
O23 C251 1.384(13) . ?
N117 C114 1.398(15) . ?
N117 C118 1.281(19) . ?
N137 C134 1.428(15) . ?
N137 C138 1.27(2) . ?
N157 Co2 2.141(15) 2_656 ?
N157 C154 1.401(15) . ?
N157 C158 1.31(2) . ?
N217 C214 1.412(15) . ?
N217 C218 1.29(2) . ?
N237 C234 1.428(16) . ?
N237 C238 1.30(2) . ?
N257 Co1 2.188(14) 2_656 ?
N257 C254 1.416(16) . ?
N257 C258 1.22(2) . ?
C116 C111 1.3900 . ?
C116 C115 1.3900 . ?
C111 C112 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C118 C119 1.459(19) . ?
C123 N124 1.3900 . ?
C123 C122 1.3900 . ?
N124 C119 1.3900 . ?
C119 C120 1.3900 . ?
C120 C121 1.3900 . ?
C121 C122 1.3900 . ?
C136 C131 1.3900 . ?
C136 C135 1.3900 . ?
C131 C132 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C138 C139 1.424(19) . ?
C142 C143 1.3900 . ?
C142 C141 1.3900 . ?
C143 N144 1.3900 . ?
N144 C139 1.3900 . ?
C139 C140 1.3900 . ?
C140 C141 1.3900 . ?
C156 C151 1.3900 . ?
C156 C155 1.3900 . ?
C151 C152 1.3900 . ?
C152 C153 1.3900 . ?
C153 C154 1.3900 . ?
C154 C155 1.3900 . ?
C158 C159 1.396(19) . ?
C163 C162 1.3900 . ?
C163 N164 1.3900 . ?
C162 C161 1.3900 . ?
C161 C160 1.3900 . ?
C160 C159 1.3900 . ?
C159 N164 1.3900 . ?
N164 Co2 2.136(9) 2_656 ?
C215 C216 1.3900 . ?
C215 C214 1.3900 . ?
C216 C211 1.3900 . ?
C211 C212 1.3900 . ?
C212 C213 1.3900 . ?
C213 C214 1.3900 . ?
C218 C219 1.407(19) . ?
C223 C222 1.3900 . ?
C223 N224 1.3900 . ?
C222 C221 1.3900 . ?
C221 C220 1.3900 . ?
C220 C219 1.3900 . ?
C219 N224 1.3900 . ?
C234 C235 1.3900 . ?
C234 C233 1.3900 . ?
C235 C236 1.3900 . ?
C236 C231 1.3900 . ?
C231 C232 1.3900 . ?
C232 C233 1.3900 . ?
C238 C239 1.41(2) . ?
C243 N244 1.3900 . ?
C243 C242 1.3900 . ?
N244 C239 1.3900 . ?
C239 C240 1.3900 . ?
C240 C241 1.3900 . ?
C241 C242 1.3900 . ?
C255 C256 1.3900 . ?
C255 C254 1.3900 . ?
C256 C251 1.3900 . ?
C251 C252 1.3900 . ?
C252 C253 1.3900 . ?
C253 C254 1.3900 . ?
C258 C259 1.41(2) . ?
C263 C262 1.3900 . ?
C263 N264 1.3900 . ?
C262 C261 1.3900 . ?
C261 C260 1.3900 . ?
C260 C259 1.3900 . ?
C259 N264 1.3900 . ?
N264 Co1 2.140(9) 2_656 ?
B1 F11 1.3998 . ?
B1 F12 1.4011 . ?
B1 F13 1.4029 . ?
B1 F14 1.4028 . ?
B2 F21 1.4035 . ?
B2 F22 1.4017 . ?
B2 F23 1.4019 . ?
B2 F24 1.4024 . ?
B4 F41 1.4028 . ?
B4 F42 1.4013 . ?
B4 F43 1.4020 . ?
B4 F44 1.4020 . ?
B5 F51 1.4019 . ?
B5 F52 1.4022 . ?
B5 F53 1.4012 . ?
B5 F54 1.4025 . ?

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
N117 Co1 N257 102.2(6) . 2_656 ?
N217 Co1 N117 97.4(5) . . ?
N217 Co1 N257 91.0(5) . 2_656 ?
N217 Co1 N124 174.0(5) . . ?
N217 Co1 N224 77.8(5) . . ?
N217 Co1 N264 92(4) . 2_656 ?
N124 Co1 N117 77.7(5) . . ?
N124 Co1 N257 93.4(5) . 2_656 ?
N124 Co1 N224 98.8(5) . . ?
N124 Co1 N264 93(4) . 2_656 ?
N224 Co1 N117 92.7(5) . . ?
N224 Co1 N257 162.5(5) . 2_656 ?
N224 Co1 N264 90(3) . 2_656 ?
N264 Co1 N117 170(4) 2_656 . ?
N264 Co1 N257 77(2) 2_656 2_656 ?
N157 Co2 N137 92.3(6) 2_656 . ?
N157 Co2 N237 99.5(6) 2_656 . ?
N157 Co2 N144 88.2(5) 2_656 . ?
N237 Co2 N137 99.6(6) . . ?
N144 Co2 N137 77.7(5) . . ?
N144 Co2 N237 172.0(6) . . ?
N164 Co2 N137 165(4) 2_656 . ?
N164 Co2 N157 77(3) 2_656 2_656 ?
N164 Co2 N237 92(3) 2_656 . ?
N164 Co2 N144 92(3) 2_656 . ?
N244 Co2 N137 89.9(5) . . ?
N244 Co2 N157 176.9(6) . 2_656 ?
N244 Co2 N237 77.9(6) . . ?
N244 Co2 N144 94.5(5) . . ?
N244 Co2 N164 101(3) . 2_656 ?
O11 P1 Se1 119.4(5) . . ?
O11 P1 O12 98.7(6) . . ?
O11 P1 O13 100.1(6) . . ?
O12 P1 Se1 117.1(5) . . ?
O13 P1 Se1 119.2(5) . . ?
O13 P1 O12 98.3(6) . . ?
O21 P2 Se2 120.0(5) . . ?
O21 P2 O23 98.0(6) . . ?
O22 P2 Se2 119.4(5) . . ?
O22 P2 O21 100.2(6) . . ?
O22 P2 O23 97.9(6) . . ?
O23 P2 Se2 117.0(5) . . ?
C111 O11 P1 123.4(9) . . ?
C131 O12 P1 122.8(9) . . ?
C151 O13 P1 118.8(8) . . ?
C211 O21 P2 119.5(8) . . ?
C231 O22 P2 124.0(9) . . ?
C251 O23 P2 122.7(9) . . ?
C114 N117 Co1 128.8(10) . . ?
C118 N117 Co1 115.0(12) . . ?
C118 N117 C114 116.1(15) . . ?
C134 N137 Co2 132.2(10) . . ?
C138 N137 Co2 111.4(12) . . ?
C138 N137 C134 115.8(14) . . ?
C154 N157 Co2 124.7(10) . 2_656 ?
C158 N157 Co2 112.8(12) . 2_656 ?
C158 N157 C154 122.0(15) . . ?
C214 N217 Co1 128.8(10) . . ?
C218 N217 Co1 112.9(13) . . ?
C218 N217 C214 117.5(15) . . ?
C234 N237 Co2 127.1(12) . . ?
C238 N237 Co2 113.9(14) . . ?
C238 N237 C234 119.0(16) . . ?
C254 N257 Co1 128.7(10) . 2_656 ?
C258 N257 Co1 111.9(14) . 2_656 ?
C258 N257 C254 118.9(15) . . ?
C111 C116 C115 120.0 . . ?
O11 C111 C116 118.2(10) . . ?
O11 C111 C112 121.6(10) . . ?
C112 C111 C116 120.0 . . ?
C111 C112 C113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C113 C114 N117 123.6(10) . . ?
C113 C114 C115 120.0 . . ?
C115 C114 N117 116.4(10) . . ?
C114 C115 C116 120.0 . . ?
N117 C118 C119 118.5(17) . . ?
N124 C123 C122 120.0 . . ?
C123 N124 Co1 127.1(7) . . ?
C123 N124 C119 120.0 . . ?
C119 N124 Co1 112.9(7) . . ?
N124 C119 C118 115.8(11) . . ?
C120 C119 C118 124.1(11) . . ?
C120 C119 N124 120.0 . . ?
C121 C120 C119 120.0 . . ?
C120 C121 C122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C131 C136 C135 120.0 . . ?
O12 C131 C136 121.2(9) . . ?
O12 C131 C132 118.8(9) . . ?
C132 C131 C136 120.0 . . ?
C131 C132 C133 120.0 . . ?
C132 C133 C134 120.0 . . ?
C133 C134 N137 120.0(10) . . ?
C135 C134 N137 119.8(10) . . ?
C135 C134 C133 120.0 . . ?
C134 C135 C136 120.0 . . ?
N137 C138 C139 122.8(17) . . ?
C143 C142 C141 120.0 . . ?
C142 C143 N144 120.0 . . ?
C143 N144 Co2 127.3(7) . . ?
C139 N144 Co2 112.6(7) . . ?
C139 N144 C143 120.0 . . ?
N144 C139 C138 115.3(11) . . ?
N144 C139 C140 120.0 . . ?
C140 C139 C138 124.7(11) . . ?
C141 C140 C139 120.0 . . ?
C140 C141 C142 120.0 . . ?
C151 C156 C155 120.0 . . ?
C156 C151 O13 119.5(9) . . ?
C152 C151 O13 120.3(9) . . ?
C152 C151 C156 120.0 . . ?
C151 C152 C153 120.0 . . ?
C154 C153 C152 120.0 . . ?
C153 C154 N157 119.3(10) . . ?
C155 C154 N157 120.6(9) . . ?
C155 C154 C153 120.0 . . ?
C154 C155 C156 120.0 . . ?
N157 C158 C159 121.5(18) . . ?
C162 C163 N164 120.0 . . ?
C161 C162 C163 120.0 . . ?
C162 C161 C160 120.0 . . ?
C161 C160 C159 120.0 . . ?
C160 C159 C158 125.7(12) . . ?
N164 C159 C158 114.0(12) . . ?
N164 C159 C160 120.0 . . ?
C163 N164 Co2 125.6(7) . 2_656 ?
C159 N164 Co2 114.2(7) . 2_656 ?
C159 N164 C163 120.0 . . ?
C216 C215 C214 120.0 . . ?
C215 C216 C211 120.0 . . ?
C216 C211 O21 118.3(9) . . ?
C212 C211 O21 121.6(9) . . ?
C212 C211 C216 120.0 . . ?
C211 C212 C213 120.0 . . ?
C214 C213 C212 120.0 . . ?
C215 C214 N217 121.1(9) . . ?
C213 C214 N217 118.7(9) . . ?
C213 C214 C215 120.0 . . ?
N217 C218 C219 121.9(17) . . ?
C222 C223 N224 120.0 . . ?
C223 C222 C221 120.0 . . ?
C222 C221 C220 120.0 . . ?
C219 C220 C221 120.0 . . ?
C220 C219 C218 126.1(12) . . ?
N224 C219 C218 113.9(12) . . ?
N224 C219 C220 120.0 . . ?
C223 N224 Co1 127.3(7) . . ?
C219 N224 Co1 112.5(7) . . ?
C219 N224 C223 120.0 . . ?
C235 C234 N237 118.6(11) . . ?
C235 C234 C233 120.0 . . ?
C233 C234 N237 121.4(11) . . ?
C236 C235 C234 120.0 . . ?
C235 C236 C231 120.0 . . ?
C236 C231 O22 118.2(9) . . ?
C236 C231 C232 120.0 . . ?
C232 C231 O22 121.7(9) . . ?
C233 C232 C231 120.0 . . ?
C232 C233 C234 120.0 . . ?
N237 C238 C239 118(2) . . ?
N244 C243 C242 120.0 . . ?
C243 N244 Co2 127.6(8) . . ?
C239 N244 Co2 111.7(9) . . ?
C239 N244 C243 120.0 . . ?
N244 C239 C238 117.8(15) . . ?
N244 C239 C240 120.0 . . ?
C240 C239 C238 122.2(15) . . ?
C241 C240 C239 120.0 . . ?
C240 C241 C242 120.0 . . ?
C241 C242 C243 120.0 . . ?
C256 C255 C254 120.0 . . ?
C251 C256 C255 120.0 . . ?
O23 C251 C256 120.9(9) . . ?
O23 C251 C252 119.0(10) . . ?
C252 C251 C256 120.0 . . ?
C251 C252 C253 120.0 . . ?
C254 C253 C252 120.0 . . ?
C255 C254 N257 119.6(10) . . ?
C253 C254 N257 120.3(10) . . ?
C253 C254 C255 120.0 . . ?
N257 C258 C259 124.2(18) . . ?
C262 C263 N264 120.0 . . ?
C263 C262 C261 120.0 . . ?
C260 C261 C262 120.0 . . ?
C261 C260 C259 120.0 . . ?
C260 C259 C258 125.4(12) . . ?
N264 C259 C258 114.6(12) . . ?
N264 C259 C260 120.0 . . ?
C263 N264 Co1 127.7(7) . 2_656 ?
C259 N264 Co1 112.3(7) . 2_656 ?
C259 N264 C263 120.0 . . ?
F11 B1 F12 109.7 . . ?
F11 B1 F13 109.5 . . ?
F11 B1 F14 109.4 . . ?
F12 B1 F13 109.5 . . ?
F12 B1 F14 109.4 . . ?
F14 B1 F13 109.4 . . ?
F22 B2 F21 109.5 . . ?
F22 B2 F23 109.4 . . ?
F22 B2 F24 109.6 . . ?
F23 B2 F21 109.4 . . ?
F23 B2 F24 109.5 . . ?
F24 B2 F21 109.5 . . ?
F42 B4 F41 109.4 . . ?
F42 B4 F43 109.4 . . ?
F42 B4 F44 109.6 . . ?
F43 B4 F41 109.5 . . ?
F44 B4 F41 109.5 . . ?
F44 B4 F43 109.4 . . ?
F51 B5 F52 109.4 . . ?
F51 B5 F54 109.35(6) . . ?
F52 B5 F54 109.4 . . ?
F53 B5 F51 109.5 . . ?
F53 B5 F52 109.5 . . ?
F53 B5 F54 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
