# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 1919789'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H36 Br3 Ce N2 O P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C41 H40 Br3 Ce Cl4 N2 O P2'
_chemical_formula_weight         1160.34
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.4475(6)
_cell_length_b                   12.6572(7)
_cell_length_c                   16.0775(9)
_cell_angle_alpha                77.950(2)
_cell_angle_beta                 87.542(2)
_cell_angle_gamma                73.331(2)
_cell_volume                     2182.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6763
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.5951.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16087
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.141
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6100
_reflns_number_total             7648
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.342
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7648
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.050
_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)+(0.0585P)²+9.2219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl4A-C41 = Cl4-C41A = Cl3-C41A = Cl3A-C41
 1.79 with sigma of 0.005
 Cl3-Cl4
 2.92 with sigma of 0.005
 Cl4A-Cl3A
 2.92 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(Cl4) = Uanis(Cl4A)
Uanis(Cl3A) = Uanis(Cl3)
Uanis(C41A) = Uanis(C41)
4. Rigid body (RIGU) restrains
 Cl3A, Cl4A, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, Cl4, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl3A)=Sof(Cl4A)=Sof(C41)=Sof(H41C)=Sof(H41D)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C41A)=Sof(H41A)=Sof(H41B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C38(H38A,H38B), C37(H37A,H37B), C36(H36A,H36B), C40(H40A,
 H40B), C41A(H41A,H41B), C41(H41C,H41D)
6.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C33(H33), C34(H34), C35(H35),
 C32(H32), C31(H31), C29(H29), C28(H28), C27(H27), C26(H26), C25(H25), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C5(H5), C4(H4), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ce1 Ce 0.47592(3) 0.81428(3) 0.25564(2) 0.01740(12) Uani 1 1 d . . . . .
Br1 Br 0.67239(7) 0.89930(7) 0.29543(5) 0.0336(2) Uani 1 1 d . . . . .
Br2 Br 0.31051(7) 1.04979(6) 0.21385(4) 0.02915(19) Uani 1 1 d . . . . .
Br3 Br 0.26718(6) 0.72911(7) 0.25177(5) 0.0332(2) Uani 1 1 d . . . . .
P1 P 0.67393(14) 0.67677(13) 0.10023(10) 0.0142(3) Uani 1 1 d . . . . .
P2 P 0.68154(15) 0.52326(14) 0.26532(10) 0.0154(3) Uani 1 1 d . . . . .
O1 O 0.3829(4) 0.8732(4) 0.3941(3) 0.0315(12) Uani 1 1 d . . . . .
N1 N 0.4666(5) 0.8458(4) 0.0829(3) 0.0206(12) Uani 1 1 d . . . . .
N2 N 0.5802(5) 0.6387(5) 0.3867(3) 0.0219(12) Uani 1 1 d . . . . .
C19 C 0.3716(7) 0.9242(6) 0.0394(5) 0.0307(17) Uani 1 1 d . . . . .
H19 H 0.313441 0.970870 0.070062 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3543(7) 0.9406(6) -0.0475(4) 0.0288(16) Uani 1 1 d . . . . .
H20 H 0.286448 0.997859 -0.075529 0.035 Uiso 1 1 calc R . . . .
C21 C 0.4359(6) 0.8733(6) -0.0923(4) 0.0254(16) Uani 1 1 d . . . . .
H21 H 0.425708 0.882333 -0.151906 0.031 Uiso 1 1 calc R . . . .
C22 C 0.5341(6) 0.7913(6) -0.0488(4) 0.0229(15) Uani 1 1 d . . . . .
H22 H 0.592367 0.743301 -0.078474 0.028 Uiso 1 1 calc R . . . .
C23 C 0.5467(5) 0.7799(5) 0.0379(4) 0.0144(13) Uani 1 1 d . . . . .
C30 C 0.7952(6) 0.7447(5) 0.0846(4) 0.0166(13) Uani 1 1 d . . . . .
C33 C 0.8187(6) 0.8018(5) 0.0039(4) 0.0215(15) Uani 1 1 d . . . . .
H33 H 0.770745 0.805057 -0.043838 0.026 Uiso 1 1 calc R . . . .
C34 C 0.9107(6) 0.8531(6) -0.0064(5) 0.0268(16) Uani 1 1 d . . . . .
H34 H 0.925309 0.892929 -0.060949 0.032 Uiso 1 1 calc R . . . .
C35 C 0.9819(7) 0.8466(6) 0.0627(5) 0.0345(19) Uani 1 1 d . . . . .
H35 H 1.046312 0.880953 0.055496 0.041 Uiso 1 1 calc R . . . .
C32 C 0.9599(6) 0.7908(6) 0.1414(5) 0.0317(18) Uani 1 1 d . . . . .
H32 H 1.009217 0.786511 0.188742 0.038 Uiso 1 1 calc R . . . .
C31 C 0.8657(6) 0.7401(6) 0.1526(4) 0.0218(15) Uani 1 1 d . . . . .
H31 H 0.850262 0.702310 0.207693 0.026 Uiso 1 1 calc R . . . .
C24 C 0.7197(6) 0.5627(5) 0.0414(4) 0.0176(14) Uani 1 1 d . . . . .
C29 C 0.8255(6) 0.5411(6) -0.0053(4) 0.0224(15) Uani 1 1 d . . . . .
H29 H 0.879091 0.586650 -0.007685 0.027 Uiso 1 1 calc R . . . .
C28 C 0.8528(7) 0.4548(6) -0.0476(5) 0.0314(17) Uani 1 1 d . . . . .
H28 H 0.924938 0.441474 -0.080035 0.038 Uiso 1 1 calc R . . . .
C27 C 0.7776(7) 0.3865(6) -0.0444(5) 0.0341(18) Uani 1 1 d . . . . .
H27 H 0.798220 0.325543 -0.073263 0.041 Uiso 1 1 calc R . . . .
C26 C 0.6719(7) 0.4081(6) 0.0016(5) 0.0307(17) Uani 1 1 d . . . . .
H26 H 0.618708 0.362045 0.004254 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6437(6) 0.4954(6) 0.0431(4) 0.0230(15) Uani 1 1 d . . . . .
H25 H 0.570161 0.510158 0.073977 0.028 Uiso 1 1 calc R . . . .
C1 C 0.6276(6) 0.6487(5) 0.2005(4) 0.0171(13) Uani 1 1 d . . . . .
C7 C 0.8423(6) 0.4492(5) 0.2583(4) 0.0209(14) Uani 1 1 d . . . . .
C8 C 0.9296(6) 0.4804(6) 0.2964(5) 0.0312(17) Uani 1 1 d . . . . .
H8 H 0.905304 0.536628 0.329646 0.037 Uiso 1 1 calc R . . . .
C9 C 1.0516(7) 0.4304(8) 0.2865(6) 0.045(2) Uani 1 1 d . . . . .
H9 H 1.111108 0.450923 0.313938 0.054 Uiso 1 1 calc R . . . .
C10 C 1.0883(7) 0.3494(7) 0.2361(6) 0.045(2) Uani 1 1 d . . . . .
H10 H 1.172437 0.314845 0.228952 0.054 Uiso 1 1 calc R . . . .
C11 C 1.0031(7) 0.3214(7) 0.1979(5) 0.039(2) Uani 1 1 d . . . . .
H11 H 1.028224 0.266306 0.163724 0.046 Uiso 1 1 calc R . . . .
C12 C 0.8803(6) 0.3697(6) 0.2068(5) 0.0267(16) Uani 1 1 d . . . . .
H12 H 0.821916 0.349186 0.178064 0.032 Uiso 1 1 calc R . . . .
C13 C 0.5989(6) 0.4199(5) 0.2636(4) 0.0169(13) Uani 1 1 d . . . . .
C14 C 0.6454(6) 0.3057(6) 0.3002(4) 0.0239(15) Uani 1 1 d . . . . .
H14 H 0.724932 0.277881 0.325102 0.029 Uiso 1 1 calc R . . . .
C15 C 0.5754(7) 0.2336(6) 0.3001(5) 0.0302(17) Uani 1 1 d . . . . .
H15 H 0.608029 0.155673 0.324153 0.036 Uiso 1 1 calc R . . . .
C16 C 0.4591(7) 0.2724(6) 0.2659(4) 0.0262(16) Uani 1 1 d . . . . .
H16 H 0.411367 0.221914 0.266593 0.031 Uiso 1 1 calc R . . . .
C17 C 0.4126(6) 0.3849(6) 0.2306(4) 0.0262(16) Uani 1 1 d . . . . .
H17 H 0.332001 0.412279 0.207472 0.031 Uiso 1 1 calc R . . . .
C18 C 0.4816(6) 0.4588(6) 0.2284(4) 0.0202(14) Uani 1 1 d . . . . .
H18 H 0.449005 0.536201 0.202886 0.024 Uiso 1 1 calc R . . . .
C6 C 0.6599(6) 0.5413(6) 0.3758(4) 0.0191(14) Uani 1 1 d . . . . .
C5 C 0.7163(7) 0.4563(6) 0.4420(4) 0.0265(16) Uani 1 1 d . . . . .
H5 H 0.771074 0.388501 0.431476 0.032 Uiso 1 1 calc R . . . .
C4 C 0.6920(7) 0.4714(6) 0.5231(5) 0.0330(18) Uani 1 1 d . . . . .
H4 H 0.730766 0.413929 0.569636 0.040 Uiso 1 1 calc R . . . .
C3 C 0.6122(7) 0.5686(7) 0.5377(4) 0.0333(18) Uani 1 1 d . . . . .
H3 H 0.594296 0.580204 0.593942 0.040 Uiso 1 1 calc R . . . .
C2 C 0.5587(7) 0.6492(6) 0.4679(4) 0.0314(17) Uani 1 1 d . . . . .
H2 H 0.502771 0.716815 0.477846 0.038 Uiso 1 1 calc R . . . .
C39 C 0.4129(8) 0.9580(8) 0.4281(5) 0.046(2) Uani 1 1 d . . . . .
H39A H 0.447239 1.006773 0.383486 0.055 Uiso 1 1 calc R . . . .
H39B H 0.473793 0.923065 0.475112 0.055 Uiso 1 1 calc R . . . .
C38 C 0.2963(9) 1.0256(9) 0.4602(7) 0.063(3) Uani 1 1 d . . . . .
H38A H 0.251712 1.088403 0.414948 0.075 Uiso 1 1 calc R . . . .
H38B H 0.311430 1.056138 0.509320 0.075 Uiso 1 1 calc R . . . .
C37 C 0.2278(9) 0.9389(10) 0.4862(6) 0.065(3) Uani 1 1 d . . . . .
H37A H 0.254431 0.892371 0.543358 0.078 Uiso 1 1 calc R . . . .
H37B H 0.138726 0.974844 0.486012 0.078 Uiso 1 1 calc R . . . .
C36 C 0.2613(8) 0.8710(8) 0.4197(6) 0.049(2) Uani 1 1 d . . . . .
H36A H 0.259204 0.792611 0.442538 0.058 Uiso 1 1 calc R . . . .
H36B H 0.203667 0.903570 0.370620 0.058 Uiso 1 1 calc R . . . .
Cl1 Cl 0.8650(2) 1.1050(2) 0.16568(15) 0.0508(6) Uani 1 1 d . . . . .
Cl2 Cl 0.9497(3) 1.0621(3) 0.33798(18) 0.0918(11) Uani 1 1 d . . . . .
C40 C 0.9602(11) 1.0143(9) 0.2477(7) 0.075(3) Uani 1 1 d . . . . .
H40A H 0.940591 0.941400 0.259700 0.090 Uiso 1 1 calc R . . . .
H40B H 1.045551 1.000138 0.228512 0.090 Uiso 1 1 calc R . . . .
Cl3 Cl 1.0555(8) 0.3987(8) 0.5266(6) 0.1001(15) Uani 0.411(4) 1 d D U P A 1
Cl4 Cl 0.9848(17) 0.2003(11) 0.5128(10) 0.127(3) Uani 0.411(4) 1 d D U P A 1
C41A C 1.073(2) 0.2930(16) 0.4649(12) 0.125(9) Uani 0.411(4) 1 d D U P A 1
H41A H 1.159761 0.250118 0.463609 0.150 Uiso 0.411(4) 1 calc R . P A 1
H41B H 1.043725 0.328576 0.405776 0.150 Uiso 0.411(4) 1 calc R . P A 1
Cl3A Cl 0.9852(6) 0.2875(6) 0.6227(4) 0.1001(15) Uani 0.589(4) 1 d D U P A 2
Cl4A Cl 1.0063(11) 0.2171(8) 0.4619(5) 0.127(3) Uani 0.589(4) 1 d D U P A 2
C41 C 1.0865(10) 0.2589(19) 0.5376(8) 0.125(9) Uani 0.589(4) 1 d D U P A 2
H41C H 1.160976 0.197728 0.559119 0.150 Uiso 0.589(4) 1 calc R . P A 2
H41D H 1.110774 0.327029 0.510560 0.150 Uiso 0.589(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Br1 2.9025(8) . ?
Ce1 Br2 2.9929(8) . ?
Ce1 Br3 2.8973(8) . ?
Ce1 O1 2.584(5) . ?
Ce1 N1 2.725(5) . ?
Ce1 N2 2.746(5) . ?
Ce1 C1 2.598(6) . ?
P1 C23 1.821(6) . ?
P1 C30 1.815(6) . ?
P1 C24 1.830(7) . ?
P1 C1 1.674(6) . ?
P2 C1 1.670(6) . ?
P2 C7 1.820(7) . ?
P2 C13 1.826(6) . ?
P2 C6 1.836(6) . ?
O1 C39 1.430(10) . ?
O1 C36 1.442(9) . ?
N1 C19 1.346(9) . ?
N1 C23 1.347(8) . ?
N2 C6 1.346(8) . ?
N2 C2 1.346(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(9) . ?
C30 C33 1.403(9) . ?
C30 C31 1.368(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(11) . ?
C35 H35 0.9500 . ?
C35 C32 1.365(11) . ?
C32 H32 0.9500 . ?
C32 C31 1.393(9) . ?
C31 H31 0.9500 . ?
C24 C29 1.387(9) . ?
C24 C25 1.376(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.360(10) . ?
C28 H28 0.9500 . ?
C28 C27 1.376(11) . ?
C27 H27 0.9500 . ?
C27 C26 1.380(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.363(10) . ?
C25 H25 0.9500 . ?
C7 C8 1.382(10) . ?
C7 C12 1.399(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.339(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(9) . ?
C13 C18 1.390(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(9) . ?
C18 H18 0.9500 . ?
C6 C5 1.374(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.361(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.364(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.378(10) . ?
C2 H2 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.501(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.505(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.479(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Cl1 C40 1.738(11) . ?
Cl2 C40 1.671(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
Cl3 C41A 1.789(5) . ?
Cl4 C41A 1.793(5) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
Cl3A C41 1.782(5) . ?
Cl4A C41 1.802(5) . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ce1 Br2 90.08(2) . . ?
Br3 Ce1 Br1 168.36(3) . . ?
Br3 Ce1 Br2 89.46(2) . . ?
O1 Ce1 Br1 84.11(11) . . ?
O1 Ce1 Br2 70.69(12) . . ?
O1 Ce1 Br3 84.76(11) . . ?
O1 Ce1 N1 149.17(16) . . ?
O1 Ce1 N2 73.56(16) . . ?
O1 Ce1 C1 141.83(18) . . ?
N1 Ce1 Br1 106.18(11) . . ?
N1 Ce1 Br2 80.15(11) . . ?
N1 Ce1 Br3 85.19(11) . . ?
N1 Ce1 N2 135.64(16) . . ?
N2 Ce1 Br1 82.88(11) . . ?
N2 Ce1 Br2 144.08(12) . . ?
N2 Ce1 Br3 90.71(11) . . ?
C1 Ce1 Br1 91.90(14) . . ?
C1 Ce1 Br2 147.43(14) . . ?
C1 Ce1 Br3 94.74(14) . . ?
C1 Ce1 N1 68.09(18) . . ?
C1 Ce1 N2 68.28(18) . . ?
C23 P1 C24 104.2(3) . . ?
C30 P1 C23 103.7(3) . . ?
C30 P1 C24 105.3(3) . . ?
C1 P1 C23 107.5(3) . . ?
C1 P1 C30 115.5(3) . . ?
C1 P1 C24 118.9(3) . . ?
C1 P2 C7 117.8(3) . . ?
C1 P2 C13 116.1(3) . . ?
C1 P2 C6 108.7(3) . . ?
C7 P2 C13 105.9(3) . . ?
C7 P2 C6 105.5(3) . . ?
C13 P2 C6 101.1(3) . . ?
C39 O1 Ce1 122.6(4) . . ?
C39 O1 C36 108.4(6) . . ?
C36 O1 Ce1 122.3(5) . . ?
C19 N1 Ce1 119.3(4) . . ?
C19 N1 C23 116.9(6) . . ?
C23 N1 Ce1 123.4(4) . . ?
C6 N2 Ce1 124.0(4) . . ?
C2 N2 Ce1 120.3(5) . . ?
C2 N2 C6 115.6(6) . . ?
N1 C19 H19 118.3 . . ?
N1 C19 C20 123.5(7) . . ?
C20 C19 H19 118.3 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(7) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.5(6) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(6) . . ?
C23 C22 H22 120.2 . . ?
N1 C23 P1 114.7(4) . . ?
N1 C23 C22 122.4(6) . . ?
C22 C23 P1 122.8(5) . . ?
C33 C30 P1 121.3(5) . . ?
C31 C30 P1 119.6(5) . . ?
C31 C30 C33 119.1(6) . . ?
C30 C33 H33 119.8 . . ?
C34 C33 C30 120.3(7) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(7) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C32 C35 C34 120.2(7) . . ?
C32 C35 H35 119.9 . . ?
C35 C32 H32 119.8 . . ?
C35 C32 C31 120.3(7) . . ?
C31 C32 H32 119.8 . . ?
C30 C31 C32 120.2(7) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C29 C24 P1 123.8(5) . . ?
C25 C24 P1 117.8(5) . . ?
C25 C24 C29 118.4(6) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.2(6) . . ?
C28 C29 H29 119.9 . . ?
C29 C28 H28 119.4 . . ?
C29 C28 C27 121.2(7) . . ?
C27 C28 H28 119.4 . . ?
C28 C27 H27 120.6 . . ?
C28 C27 C26 118.9(7) . . ?
C26 C27 H27 120.6 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(7) . . ?
C25 C26 H26 120.0 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(7) . . ?
C26 C25 H25 119.3 . . ?
P1 C1 Ce1 116.8(3) . . ?
P2 C1 Ce1 120.6(3) . . ?
P2 C1 P1 122.5(4) . . ?
C8 C7 P2 119.9(5) . . ?
C8 C7 C12 118.8(6) . . ?
C12 C7 P2 120.9(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(8) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(7) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.1(8) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.4(7) . . ?
C11 C12 H12 120.3 . . ?
C14 C13 P2 122.9(5) . . ?
C18 C13 P2 117.9(5) . . ?
C18 C13 C14 119.1(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(7) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(6) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(7) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(6) . . ?
C17 C18 H18 120.0 . . ?
N2 C6 P2 115.5(5) . . ?
N2 C6 C5 123.5(6) . . ?
C5 C6 P2 120.9(5) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.6(7) . . ?
C4 C5 H5 120.7 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.3(7) . . ?
C3 C4 H4 119.8 . . ?
C4 C3 H3 121.3 . . ?
C4 C3 C2 117.4(7) . . ?
C2 C3 H3 121.3 . . ?
N2 C2 C3 124.5(7) . . ?
N2 C2 H2 117.7 . . ?
C3 C2 H2 117.7 . . ?
O1 C39 H39A 110.5 . . ?
O1 C39 H39B 110.5 . . ?
O1 C39 C38 106.4(7) . . ?
H39A C39 H39B 108.6 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
C39 C38 H38A 111.4 . . ?
C39 C38 H38B 111.4 . . ?
C39 C38 C37 101.9(8) . . ?
H38A C38 H38B 109.2 . . ?
C37 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
C36 C37 C38 102.5(7) . . ?
C36 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
O1 C36 C37 106.5(8) . . ?
O1 C36 H36A 110.4 . . ?
O1 C36 H36B 110.4 . . ?
C37 C36 H36A 110.4 . . ?
C37 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
Cl1 C40 H40A 108.7 . . ?
Cl1 C40 H40B 108.7 . . ?
Cl2 C40 Cl1 114.4(6) . . ?
Cl2 C40 H40A 108.7 . . ?
Cl2 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
Cl3 C41A Cl4 108.3(4) . . ?
Cl3 C41A H41A 110.0 . . ?
Cl3 C41A H41B 110.0 . . ?
Cl4 C41A H41A 110.0 . . ?
Cl4 C41A H41B 110.0 . . ?
H41A C41A H41B 108.4 . . ?
Cl3A C41 Cl4A 107.1(4) . . ?
Cl3A C41 H41C 110.3 . . ?
Cl3A C41 H41D 110.3 . . ?
Cl4A C41 H41C 110.3 . . ?
Cl4A C41 H41D 110.3 . . ?
H41C C41 H41D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C39 C38 140.0(6) . . . . ?
Ce1 O1 C36 C37 -164.3(6) . . . . ?
Ce1 N1 C19 C20 -175.0(5) . . . . ?
Ce1 N1 C23 P1 -6.9(6) . . . . ?
Ce1 N1 C23 C22 174.3(4) . . . . ?
Ce1 N2 C6 P2 -7.8(7) . . . . ?
Ce1 N2 C6 C5 176.5(5) . . . . ?
Ce1 N2 C2 C3 -176.1(6) . . . . ?
P1 C30 C33 C34 179.7(5) . . . . ?
P1 C30 C31 C32 179.3(5) . . . . ?
P1 C24 C29 C28 -179.7(5) . . . . ?
P1 C24 C25 C26 -179.4(6) . . . . ?
P2 C7 C8 C9 -175.4(6) . . . . ?
P2 C7 C12 C11 175.2(6) . . . . ?
P2 C13 C14 C15 176.8(5) . . . . ?
P2 C13 C18 C17 -175.8(5) . . . . ?
P2 C6 C5 C4 -176.3(5) . . . . ?
O1 C39 C38 C37 30.6(9) . . . . ?
N1 C19 C20 C21 1.0(11) . . . . ?
N2 C6 C5 C4 -0.9(10) . . . . ?
C19 N1 C23 P1 179.3(5) . . . . ?
C19 N1 C23 C22 0.5(9) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C20 C21 C22 C23 0.1(10) . . . . ?
C21 C22 C23 P1 -178.7(5) . . . . ?
C21 C22 C23 N1 0.0(9) . . . . ?
C23 P1 C30 C33 -43.9(6) . . . . ?
C23 P1 C30 C31 136.3(5) . . . . ?
C23 P1 C24 C29 107.5(6) . . . . ?
C23 P1 C24 C25 -71.9(6) . . . . ?
C23 P1 C1 Ce1 -34.5(4) . . . . ?
C23 P1 C1 P2 149.3(4) . . . . ?
C23 N1 C19 C20 -1.0(10) . . . . ?
C30 P1 C23 N1 -96.6(5) . . . . ?
C30 P1 C23 C22 82.2(5) . . . . ?
C30 P1 C24 C29 -1.4(6) . . . . ?
C30 P1 C24 C25 179.2(5) . . . . ?
C30 P1 C1 Ce1 80.7(4) . . . . ?
C30 P1 C1 P2 -95.5(5) . . . . ?
C30 C33 C34 C35 1.2(10) . . . . ?
C33 C30 C31 C32 -0.6(10) . . . . ?
C33 C34 C35 C32 -1.0(11) . . . . ?
C34 C35 C32 C31 0.0(11) . . . . ?
C35 C32 C31 C30 0.8(11) . . . . ?
C31 C30 C33 C34 -0.4(10) . . . . ?
C24 P1 C23 N1 153.3(4) . . . . ?
C24 P1 C23 C22 -27.9(6) . . . . ?
C24 P1 C30 C33 65.3(6) . . . . ?
C24 P1 C30 C31 -114.5(5) . . . . ?
C24 P1 C1 Ce1 -152.5(3) . . . . ?
C24 P1 C1 P2 31.3(6) . . . . ?
C24 C29 C28 C27 -0.9(11) . . . . ?
C29 C24 C25 C26 1.2(10) . . . . ?
C29 C28 C27 C26 1.2(12) . . . . ?
C28 C27 C26 C25 -0.4(12) . . . . ?
C27 C26 C25 C24 -0.8(11) . . . . ?
C25 C24 C29 C28 -0.3(10) . . . . ?
C1 P1 C23 N1 26.2(5) . . . . ?
C1 P1 C23 C22 -155.0(5) . . . . ?
C1 P1 C30 C33 -161.3(5) . . . . ?
C1 P1 C30 C31 18.9(7) . . . . ?
C1 P1 C24 C29 -132.8(6) . . . . ?
C1 P1 C24 C25 47.8(6) . . . . ?
C1 P2 C7 C8 78.6(6) . . . . ?
C1 P2 C7 C12 -93.9(6) . . . . ?
C1 P2 C13 C14 166.7(5) . . . . ?
C1 P2 C13 C18 -17.2(6) . . . . ?
C1 P2 C6 N2 16.6(6) . . . . ?
C1 P2 C6 C5 -167.6(5) . . . . ?
C7 P2 C1 Ce1 -138.8(3) . . . . ?
C7 P2 C1 P1 37.3(6) . . . . ?
C7 P2 C13 C14 34.0(6) . . . . ?
C7 P2 C13 C18 -150.0(5) . . . . ?
C7 P2 C6 N2 143.8(5) . . . . ?
C7 P2 C6 C5 -40.4(6) . . . . ?
C7 C8 C9 C10 1.5(12) . . . . ?
C8 C7 C12 C11 2.6(10) . . . . ?
C8 C9 C10 C11 -0.1(13) . . . . ?
C9 C10 C11 C12 0.0(13) . . . . ?
C10 C11 C12 C7 -1.2(12) . . . . ?
C12 C7 C8 C9 -2.7(11) . . . . ?
C13 P2 C1 Ce1 94.2(4) . . . . ?
C13 P2 C1 P1 -89.7(5) . . . . ?
C13 P2 C7 C8 -149.5(5) . . . . ?
C13 P2 C7 C12 37.9(6) . . . . ?
C13 P2 C6 N2 -106.1(5) . . . . ?
C13 P2 C6 C5 69.7(6) . . . . ?
C13 C14 C15 C16 -1.2(11) . . . . ?
C14 C13 C18 C17 0.4(9) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C15 C16 C17 C18 0.7(10) . . . . ?
C16 C17 C18 C13 -1.2(10) . . . . ?
C18 C13 C14 C15 0.8(10) . . . . ?
C6 P2 C1 Ce1 -18.9(4) . . . . ?
C6 P2 C1 P1 157.2(4) . . . . ?
C6 P2 C7 C8 -42.9(6) . . . . ?
C6 P2 C7 C12 144.6(5) . . . . ?
C6 P2 C13 C14 -75.8(6) . . . . ?
C6 P2 C13 C18 100.2(5) . . . . ?
C6 N2 C2 C3 0.1(10) . . . . ?
C6 C5 C4 C3 0.7(11) . . . . ?
C5 C4 C3 C2 -0.1(11) . . . . ?
C4 C3 C2 N2 -0.3(12) . . . . ?
C2 N2 C6 P2 176.1(5) . . . . ?
C2 N2 C6 C5 0.5(9) . . . . ?
C39 O1 C36 C37 -12.4(10) . . . . ?
C39 C38 C37 C36 -37.2(10) . . . . ?
C38 C37 C36 O1 31.2(10) . . . . ?
C36 O1 C39 C38 -11.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sx2019041702_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1919791'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;
_audit_creation_date             2019-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H56 Br Ce N4 P4, 2(C24 H20 B)'
_chemical_formula_sum            'C118 H96 B2 Br Ce N4 P4'
_chemical_formula_weight         1935.51
_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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.6939 7.7244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0971(11)
_cell_length_b                   30.3657(18)
_cell_length_c                   19.5806(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.649(3)
_cell_angle_gamma                90
_cell_volume                     9835.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    193
_cell_measurement_theta_max      53.913
_cell_measurement_theta_min      2.324
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    3.437
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3980
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            90872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.980
_diffrn_reflns_theta_max         52.980
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15124
_reflns_number_total             17341
_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_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.941
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         17341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.053
_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)+(0.0450P)²+18.3377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1198
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(N2A)=Sof(H19a)=Sof(C20A)=Sof(H20A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=
 Sof(H21A)=1-FVAR(1)
 Sof(H19)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(H21)=Sof(N2)=Sof(C20)=Sof(H20)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C110(H110), C30(H30), C74(H74), C54(H54), C111(H111), C76(H76),
 C14(H14), C39(H39), C66(H66), C43(H43), C94(H94), C86(H86), C24(H24), C45(H45),
  C79(H79), C46(H46), C88(H88), C27(H27), C16(H16), C70(H70), C72(H72),
 C69(H69), C32(H32), C28(H28), C64(H64), C93(H93), C33(H33), C61(H61), C13(H13),
  C92(H92), C58(H58), C31(H31), C118(H118), C34(H34), C35(H35), C100(H100),
 C5(H5), C49(H49), C42(H42), C52(H52), C37(H37), C3(H3), C87(H87), C11(H11),
 C78(H78), C82(H82), C57(H57), C98(H98), C36(H36), C114(H114), C48(H48),
 C84(H84), C56(H56), C19(H19), C19(H19a), C67(H67), C85(H85), C112(H112),
 C38(H38), C90(H90), C51(H51), C15(H15), C117(H117), C75(H75), C96(H96), C4(H4),
  C106(H106), C99(H99), C10(H10), C73(H73), C9(H9), C55(H55), C80(H80),
 C108(H108), C60(H60), C26(H26), C81(H81), C102(H102), C44(H44), C115(H115),
 C25(H25), C91(H91), C50(H50), C105(H105), C97(H97), C68(H68), C63(H63),
 C62(H62), C109(H109), C8(H8), C104(H104), C116(H116), C103(H103), C22(H22),
 C21(H21), C20A(H20A), C22A(H22A), C21A(H21A), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ce1 Ce 0.24009(2) 0.35178(2) 0.74580(2) 0.03530(7) Uani 1 1 d . . . . .
Br1 Br 0.28055(3) 0.35546(2) 0.89692(2) 0.04787(12) Uani 1 1 d . . . . .
P4 P 0.02951(5) 0.34657(3) 0.76744(5) 0.0295(2) Uani 1 1 d . . . . .
P1 P 0.45997(5) 0.36514(3) 0.75214(5) 0.02851(19) Uani 1 1 d . . . . .
P3 P 0.07252(5) 0.43014(3) 0.71309(5) 0.02870(19) Uani 1 1 d . . . . .
P2 P 0.39366(5) 0.27727(3) 0.71533(5) 0.0298(2) Uani 1 1 d . . . . .
N1 N 0.34632(18) 0.42087(10) 0.77427(18) 0.0410(8) Uani 1 1 d . . . . .
C95 C 0.7580(2) 0.36142(14) 0.3610(2) 0.0410(9) Uani 1 1 d . . . . .
C17 C 0.4234(2) 0.41871(12) 0.77044(19) 0.0330(8) Uani 1 1 d . . . . .
C29 C 0.4791(2) 0.25781(11) 0.6842(2) 0.0324(8) Uani 1 1 d . . . . .
N4 N 0.1984(2) 0.41971(13) 0.65642(19) 0.0505(9) Uani 1 1 d . . . . .
C6 C 0.0361(2) 0.26083(14) 0.8186(2) 0.0473(10) Uani 1 1 d . . . . .
H6 H -0.015398 0.266732 0.826717 0.057 Uiso 1 1 calc R . . . .
C7 C 0.0763(2) 0.29313(12) 0.7918(2) 0.0334(8) Uani 1 1 d . . . . .
C110 C 0.7875(3) 0.33509(17) 0.0990(2) 0.0565(12) Uani 1 1 d . . . . .
H110 H 0.780762 0.335549 0.049370 0.068 Uiso 1 1 calc R . . . .
C30 C 0.5414(2) 0.23434(13) 0.7287(2) 0.0377(9) Uani 1 1 d . . . . .
H30 H 0.536647 0.225390 0.773933 0.045 Uiso 1 1 calc R . . . .
C74 C 0.3824(3) 0.46180(16) 0.4440(2) 0.0534(11) Uani 1 1 d . . . . .
H74 H 0.400769 0.464564 0.493823 0.064 Uiso 1 1 calc R . . . .
C54 C -0.0721(2) 0.47694(13) 0.7019(2) 0.0398(9) Uani 1 1 d . . . . .
H54 H -0.045098 0.491719 0.744052 0.048 Uiso 1 1 calc R . . . .
C23 C 0.3956(2) 0.24358(12) 0.7922(2) 0.0330(8) Uani 1 1 d . . . . .
C111 C 0.7396(3) 0.36064(16) 0.1295(2) 0.0546(12) Uani 1 1 d . . . . .
H111 H 0.698148 0.378071 0.100479 0.066 Uiso 1 1 calc R . . . .
C76 C 0.2935(3) 0.42931(13) 0.3411(2) 0.0418(9) Uani 1 1 d . . . . .
H76 H 0.250683 0.409415 0.322043 0.050 Uiso 1 1 calc R . . . .
C89 C 0.3669(2) 0.41520(12) 0.1849(2) 0.0364(8) Uani 1 1 d . . . . .
C40 C 0.5172(2) 0.37669(12) 0.68748(19) 0.0321(8) Uani 1 1 d . . . . .
C14 C 0.3656(3) 0.49819(15) 0.7990(3) 0.0601(13) Uani 1 1 d . . . . .
H14 H 0.343195 0.525579 0.807893 0.072 Uiso 1 1 calc R . . . .
C83 C 0.2988(2) 0.49613(13) 0.1692(2) 0.0375(9) Uani 1 1 d . . . . .
C1 C 0.0915(2) 0.37654(12) 0.73120(19) 0.0308(8) Uani 1 1 d . . . . .
N3 N 0.15036(18) 0.28669(10) 0.78059(17) 0.0343(7) Uani 1 1 d . . . . .
C2 C 0.3801(2) 0.33142(11) 0.72482(18) 0.0295(7) Uani 1 1 d . . . . .
C39 C 0.4768(2) 0.37710(12) 0.6163(2) 0.0370(8) Uani 1 1 d . . . . .
H39 H 0.420537 0.370983 0.602371 0.044 Uiso 1 1 calc R . . . .
C66 C -0.0461(2) 0.40163(13) 0.8442(2) 0.0390(9) Uani 1 1 d . . . . .
H66 H -0.081273 0.409332 0.800019 0.047 Uiso 1 1 calc R . . . .
C43 C 0.5573(3) 0.34431(17) 0.9603(2) 0.0551(12) Uani 1 1 d . . . . .
H43 H 0.546385 0.353357 1.003460 0.066 Uiso 1 1 calc R . . . .
C94 C 0.4444(2) 0.40684(12) 0.2270(2) 0.0369(8) Uani 1 1 d . . . . .
H94 H 0.458720 0.418565 0.273539 0.044 Uiso 1 1 calc R . . . .
C53 C -0.0305(2) 0.44657(12) 0.67127(19) 0.0308(8) Uani 1 1 d . . . . .
C86 C 0.2828(3) 0.57833(15) 0.0974(3) 0.0536(12) Uani 1 1 d . . . . .
H86 H 0.276791 0.605648 0.072943 0.064 Uiso 1 1 calc R . . . .
C12 C 0.1329(2) 0.44511(13) 0.6516(2) 0.0363(9) Uani 1 1 d . . . . .
C24 C 0.3910(2) 0.19780(13) 0.7874(2) 0.0432(10) Uani 1 1 d . . . . .
H24 H 0.388061 0.183645 0.743591 0.052 Uiso 1 1 calc R . . . .
C45 C 0.6327(3) 0.30033(15) 0.8992(3) 0.0513(11) Uani 1 1 d . . . . .
H45 H 0.673316 0.278867 0.899810 0.062 Uiso 1 1 calc R . . . .
C79 C 0.1204(3) 0.36173(17) 0.1758(3) 0.0604(13) Uani 1 1 d . . . . .
H79 H 0.114800 0.330757 0.179392 0.072 Uiso 1 1 calc R . . . .
C46 C 0.5909(2) 0.31906(13) 0.8358(2) 0.0410(9) Uani 1 1 d . . . . .
H46 H 0.603499 0.310592 0.793144 0.049 Uiso 1 1 calc R . . . .
C88 C 0.3242(3) 0.50254(14) 0.1066(2) 0.0463(10) Uani 1 1 d . . . . .
H88 H 0.347230 0.478448 0.087618 0.056 Uiso 1 1 calc R . . . .
C27 C 0.3988(3) 0.23873(14) 0.9152(2) 0.0480(10) Uani 1 1 d . . . . .
H27 H 0.401564 0.252674 0.959159 0.058 Uiso 1 1 calc R . . . .
N2A N 0.2330(7) 0.2875(5) 0.6497(8) 0.031(3) Uani 0.46(2) 1 d . . P A 2
C16 C 0.4737(3) 0.45516(14) 0.7819(2) 0.0497(11) Uani 1 1 d . . . . .
H16 H 0.528479 0.452288 0.780137 0.060 Uiso 1 1 calc R . . . .
C70 C 0.0620(2) 0.35716(14) 0.9131(2) 0.0415(9) Uani 1 1 d . . . . .
H70 H 0.100610 0.334257 0.916190 0.050 Uiso 1 1 calc R . . . .
C41 C 0.5309(2) 0.35002(12) 0.83432(19) 0.0325(8) Uani 1 1 d . . . . .
C72 C 0.3888(3) 0.48262(14) 0.3278(2) 0.0449(10) Uani 1 1 d . . . . .
H72 H 0.413121 0.500549 0.299171 0.054 Uiso 1 1 calc R . . . .
C69 C 0.0569(3) 0.37968(16) 0.9735(2) 0.0513(11) Uani 1 1 d . . . . .
H69 H 0.092263 0.372395 1.017786 0.062 Uiso 1 1 calc R . . . .
C32 C 0.6181(2) 0.23680(14) 0.6418(2) 0.0471(11) Uani 1 1 d . . . . .
H32 H 0.665886 0.229997 0.627586 0.057 Uiso 1 1 calc R . . . .
C28 C 0.4000(2) 0.26364(13) 0.8566(2) 0.0367(9) Uani 1 1 d . . . . .
H28 H 0.403866 0.294793 0.860406 0.044 Uiso 1 1 calc R . . . .
C64 C -0.0721(2) 0.32216(13) 0.6390(2) 0.0392(9) Uani 1 1 d . . . . .
H64 H -0.024440 0.322892 0.622464 0.047 Uiso 1 1 calc R . . . .
C93 C 0.5020(2) 0.38227(13) 0.2046(2) 0.0410(9) Uani 1 1 d . . . . .
H93 H 0.553785 0.377312 0.235438 0.049 Uiso 1 1 calc R . . . .
C33 C 0.5558(3) 0.25968(14) 0.5967(2) 0.0479(10) Uani 1 1 d . . . . .
H33 H 0.560479 0.268051 0.551200 0.057 Uiso 1 1 calc R . . . .
C61 C -0.2108(2) 0.31772(15) 0.6860(2) 0.0479(10) Uani 1 1 d . . . . .
H61 H -0.258487 0.315723 0.702364 0.057 Uiso 1 1 calc R . . . .
C13 C 0.3193(3) 0.46040(15) 0.7891(3) 0.0592(13) Uani 1 1 d . . . . .
H13 H 0.265121 0.462445 0.792993 0.071 Uiso 1 1 calc R . . . .
C92 C 0.4830(3) 0.36506(14) 0.1367(2) 0.0463(10) Uani 1 1 d . . . . .
H92 H 0.521831 0.348369 0.120555 0.056 Uiso 1 1 calc R . . . .
C58 C -0.0716(2) 0.42498(13) 0.61006(19) 0.0353(8) Uani 1 1 d . . . . .
H58 H -0.043792 0.404385 0.588271 0.042 Uiso 1 1 calc R . . . .
C31 C 0.6103(2) 0.22394(14) 0.7074(2) 0.0437(10) Uani 1 1 d . . . . .
H31 H 0.652617 0.207865 0.738124 0.052 Uiso 1 1 calc R . . . .
C18 C 0.3026(2) 0.25826(14) 0.6523(2) 0.0414(9) Uani 1 1 d . . . . .
C47 C 0.1084(2) 0.46914(12) 0.7848(2) 0.0338(8) Uani 1 1 d . . . . .
C118 C 0.9685(2) 0.38268(14) 0.3171(2) 0.0420(9) Uani 1 1 d . . . . .
H118 H 0.958916 0.369331 0.271896 0.050 Uiso 1 1 calc R . . . .
C34 C 0.4867(2) 0.27039(13) 0.6178(2) 0.0393(9) Uani 1 1 d . . . . .
H34 H 0.444351 0.286334 0.586857 0.047 Uiso 1 1 calc R . . . .
C35 C 0.5988(2) 0.38657(14) 0.7066(2) 0.0408(9) Uani 1 1 d . . . . .
H35 H 0.627172 0.386793 0.755000 0.049 Uiso 1 1 calc R . . . .
C100 C 0.7054(3) 0.33575(16) 0.3886(2) 0.0489(10) Uani 1 1 d . . . . .
H100 H 0.716533 0.305209 0.395795 0.059 Uiso 1 1 calc R . . . .
C5 C 0.0708(3) 0.22007(15) 0.8337(3) 0.0616(14) Uani 1 1 d . . . . .
H5 H 0.043251 0.197167 0.851096 0.074 Uiso 1 1 calc R . . . .
C77 C 0.2098(2) 0.42555(13) 0.1853(2) 0.0378(9) Uani 1 1 d . . . . .
C49 C 0.1409(2) 0.54322(14) 0.8264(2) 0.0477(10) Uani 1 1 d . . . . .
H49 H 0.141593 0.573931 0.817362 0.057 Uiso 1 1 calc R . . . .
C113 C 0.9130(2) 0.37490(14) 0.3575(2) 0.0421(9) Uani 1 1 d . . . . .
C42 C 0.5146(2) 0.36289(15) 0.8975(2) 0.0435(10) Uani 1 1 d . . . . .
H42 H 0.474244 0.384391 0.897432 0.052 Uiso 1 1 calc R . . . .
C52 C 0.1394(2) 0.45405(13) 0.8530(2) 0.0401(9) Uani 1 1 d . . . . .
H52 H 0.139198 0.423377 0.862563 0.048 Uiso 1 1 calc R . . . .
C107 C 0.8110(2) 0.33614(14) 0.2475(2) 0.0407(9) Uani 1 1 d . . . . .
C37 C 0.5995(3) 0.39528(13) 0.5853(2) 0.0446(10) Uani 1 1 d . . . . .
H37 H 0.628048 0.400815 0.550342 0.053 Uiso 1 1 calc R . . . .
C3 C 0.1836(2) 0.24675(13) 0.7975(2) 0.0460(10) Uani 1 1 d . . . . .
H3 H 0.236259 0.241630 0.791407 0.055 Uiso 1 1 calc R . . . .
C87 C 0.3168(3) 0.54250(16) 0.0722(3) 0.0581(12) Uani 1 1 d . . . . .
H87 H 0.335394 0.545448 0.030661 0.070 Uiso 1 1 calc R . . . .
C11 C 0.1143(3) 0.48041(13) 0.6067(2) 0.0411(9) Uani 1 1 d . . . . .
H11 H 0.067138 0.497434 0.604552 0.049 Uiso 1 1 calc R . . . .
C71 C 0.3267(2) 0.45385(12) 0.2945(2) 0.0375(9) Uani 1 1 d . . . . .
C78 C 0.1969(3) 0.38028(16) 0.1887(2) 0.0525(11) Uani 1 1 d . . . . .
H78 H 0.242584 0.361334 0.200382 0.063 Uiso 1 1 calc R . . . .
C82 C 0.1388(2) 0.45045(15) 0.1658(2) 0.0445(10) Uani 1 1 d . . . . .
H82 H 0.143317 0.481422 0.161203 0.053 Uiso 1 1 calc R . . . .
C57 C -0.1527(2) 0.43322(14) 0.5806(2) 0.0418(9) Uani 1 1 d . . . . .
H57 H -0.180556 0.417984 0.539262 0.050 Uiso 1 1 calc R . . . .
C98 C 0.6193(3) 0.39682(18) 0.3963(2) 0.0602(13) Uani 1 1 d . . . . .
H98 H 0.572385 0.408522 0.407137 0.072 Uiso 1 1 calc R . . . .
C36 C 0.6394(3) 0.39614(14) 0.6556(2) 0.0480(10) Uani 1 1 d . . . . .
H36 H 0.695236 0.403360 0.669276 0.058 Uiso 1 1 calc R . . . .
C114 C 0.9307(3) 0.39712(16) 0.4227(2) 0.0547(12) Uani 1 1 d . . . . .
H114 H 0.894390 0.393985 0.452034 0.066 Uiso 1 1 calc R . . . .
C48 C 0.1101(2) 0.51437(13) 0.7718(2) 0.0389(9) Uani 1 1 d . . . . .
H48 H 0.089923 0.525276 0.725194 0.047 Uiso 1 1 calc R . . . .
C84 C 0.2670(3) 0.53341(13) 0.1938(2) 0.0448(10) Uani 1 1 d . . . . .
H84 H 0.250636 0.531414 0.236570 0.054 Uiso 1 1 calc R . . . .
C56 C -0.1929(2) 0.46355(14) 0.6115(2) 0.0445(10) Uani 1 1 d . . . . .
H56 H -0.248617 0.469168 0.591236 0.053 Uiso 1 1 calc R . . . .
C59 C -0.0678(2) 0.33187(12) 0.70918(19) 0.0319(8) Uani 1 1 d . . . . .
C19 C 0.3013(3) 0.22487(16) 0.6041(2) 0.0548(12) Uani 1 1 d . . . . .
H19 H 0.350631 0.214156 0.596630 0.066 Uiso 0.54(2) 1 calc R . P A 1
H19A H 0.345036 0.205029 0.607464 0.066 Uiso 0.46(2) 1 calc R . P A 2
C67 C -0.0513(3) 0.42381(15) 0.9049(2) 0.0470(10) Uani 1 1 d . . . . .
H67 H -0.090222 0.446503 0.902291 0.056 Uiso 1 1 calc R . . . .
C101 C 0.8603(2) 0.29334(14) 0.3732(2) 0.0424(10) Uani 1 1 d . . . . .
C85 C 0.2581(3) 0.57364(14) 0.1579(2) 0.0487(10) Uani 1 1 d . . . . .
H85 H 0.234625 0.597962 0.175888 0.058 Uiso 1 1 calc R . . . .
C112 C 0.7508(3) 0.36146(14) 0.2025(2) 0.0463(10) Uani 1 1 d . . . . .
H112 H 0.716814 0.379577 0.222263 0.056 Uiso 1 1 calc R . . . .
C38 C 0.5179(3) 0.38631(13) 0.5658(2) 0.0427(9) Uani 1 1 d . . . . .
H38 H 0.489698 0.386479 0.517293 0.051 Uiso 1 1 calc R . . . .
B1 B 0.8354(3) 0.34099(16) 0.3346(2) 0.0403(10) Uani 1 1 d . . . . .
C90 C 0.3506(3) 0.39668(13) 0.1173(2) 0.0446(10) Uani 1 1 d . . . . .
H90 H 0.298364 0.400809 0.086626 0.054 Uiso 1 1 calc R . . . .
C65 C 0.0105(2) 0.36813(12) 0.8478(2) 0.0341(8) Uani 1 1 d . . . . .
C51 C 0.1706(3) 0.48294(15) 0.9072(2) 0.0525(11) Uani 1 1 d . . . . .
H51 H 0.192095 0.472112 0.953710 0.063 Uiso 1 1 calc R . . . .
C15 C 0.4447(3) 0.49545(15) 0.7958(3) 0.0602(13) Uani 1 1 d . . . . .
H15 H 0.478465 0.520753 0.802980 0.072 Uiso 1 1 calc R . . . .
C117 C 1.0364(3) 0.40867(15) 0.3395(2) 0.0478(10) Uani 1 1 d . . . . .
H117 H 1.072715 0.412093 0.310280 0.057 Uiso 1 1 calc R . . . .
C75 C 0.3209(3) 0.43298(15) 0.4141(2) 0.0515(11) Uani 1 1 d . . . . .
H75 H 0.297046 0.415480 0.443626 0.062 Uiso 1 1 calc R . . . .
C96 C 0.7374(3) 0.40647(15) 0.3529(2) 0.0506(11) Uani 1 1 d . . . . .
H96 H 0.771112 0.425703 0.334786 0.061 Uiso 1 1 calc R . . . .
C4 C 0.1460(3) 0.21312(14) 0.8230(3) 0.0563(12) Uani 1 1 d . . . . .
H4 H 0.171728 0.185289 0.833272 0.068 Uiso 1 1 calc R . . . .
C106 C 0.8178(3) 0.25451(15) 0.3484(2) 0.0495(10) Uani 1 1 d . . . . .
H106 H 0.777033 0.255598 0.305266 0.059 Uiso 1 1 calc R . . . .
C99 C 0.6376(3) 0.35290(18) 0.4059(3) 0.0613(13) Uani 1 1 d . . . . .
H99 H 0.603670 0.334108 0.424620 0.074 Uiso 1 1 calc R . . . .
C10 C 0.1661(3) 0.49079(16) 0.5643(2) 0.0541(12) Uani 1 1 d . . . . .
H10 H 0.155712 0.515301 0.533216 0.065 Uiso 1 1 calc R . . . .
C73 C 0.4164(3) 0.48619(15) 0.4007(2) 0.0506(11) Uani 1 1 d . . . . .
H73 H 0.459329 0.505846 0.420500 0.061 Uiso 1 1 calc R . . . .
C9 C 0.2329(3) 0.46447(19) 0.5689(3) 0.0629(14) Uani 1 1 d . . . . .
H9 H 0.269052 0.470424 0.540354 0.076 Uiso 1 1 calc R . . . .
C55 C -0.1530(2) 0.48572(14) 0.6712(2) 0.0440(10) Uani 1 1 d . . . . .
H55 H -0.180865 0.507096 0.691581 0.053 Uiso 1 1 calc R . . . .
C80 C 0.0522(3) 0.38803(19) 0.1576(2) 0.0569(13) Uani 1 1 d . . . . .
H80 H -0.000352 0.375567 0.148697 0.068 Uiso 1 1 calc R . . . .
C108 C 0.8562(3) 0.30958(15) 0.2138(2) 0.0493(11) Uani 1 1 d . . . . .
H108 H 0.896391 0.291035 0.242011 0.059 Uiso 1 1 calc R . . . .
C60 C -0.1382(2) 0.32896(13) 0.7324(2) 0.0405(9) Uani 1 1 d . . . . .
H60 H -0.136387 0.334747 0.780417 0.049 Uiso 1 1 calc R . . . .
C26 C 0.3936(3) 0.19333(15) 0.9097(3) 0.0552(12) Uani 1 1 d . . . . .
H26 H 0.391953 0.176136 0.949844 0.066 Uiso 1 1 calc R . . . .
C81 C 0.0626(3) 0.43233(17) 0.1529(2) 0.0512(11) Uani 1 1 d . . . . .
H81 H 0.016562 0.450993 0.140599 0.061 Uiso 1 1 calc R . . . .
C102 C 0.9201(3) 0.28830(17) 0.4357(2) 0.0530(11) Uani 1 1 d . . . . .
H102 H 0.951498 0.313304 0.454761 0.064 Uiso 1 1 calc R . . . .
C44 C 0.6152(3) 0.31292(17) 0.9610(2) 0.0584(13) Uani 1 1 d . . . . .
H44 H 0.643270 0.299864 1.004417 0.070 Uiso 1 1 calc R . . . .
B2 B 0.3013(3) 0.44729(15) 0.2085(2) 0.0377(10) Uani 1 1 d . . . . .
C115 C 0.9986(3) 0.42339(18) 0.4463(3) 0.0644(14) Uani 1 1 d . . . . .
H115 H 1.008580 0.436978 0.491358 0.077 Uiso 1 1 calc R . . . .
C25 C 0.3909(3) 0.17307(14) 0.8466(3) 0.0533(12) Uani 1 1 d . . . . .
H25 H 0.388847 0.141855 0.843470 0.064 Uiso 1 1 calc R . . . .
C91 C 0.4073(3) 0.37248(14) 0.0930(2) 0.0484(10) Uani 1 1 d . . . . .
H91 H 0.393720 0.361098 0.046267 0.058 Uiso 1 1 calc R . . . .
C50 C 0.1707(3) 0.52752(16) 0.8943(3) 0.0550(12) Uani 1 1 d . . . . .
H50 H 0.191226 0.547458 0.931923 0.066 Uiso 1 1 calc R . . . .
C105 C 0.8325(3) 0.21453(16) 0.3842(3) 0.0589(13) Uani 1 1 d . . . . .
H105 H 0.801376 0.189276 0.366019 0.071 Uiso 1 1 calc R . . . .
C97 C 0.6703(3) 0.42369(17) 0.3705(3) 0.0585(12) Uani 1 1 d . . . . .
H97 H 0.659089 0.454300 0.364740 0.070 Uiso 1 1 calc R . . . .
C68 C 0.0003(3) 0.41274(16) 0.9691(2) 0.0544(12) Uani 1 1 d . . . . .
H68 H -0.003216 0.427994 1.010535 0.065 Uiso 1 1 calc R . . . .
C63 C -0.1455(3) 0.31142(15) 0.5928(2) 0.0471(10) Uani 1 1 d . . . . .
H63 H -0.148024 0.305417 0.544665 0.056 Uiso 1 1 calc R . . . .
C62 C -0.2143(2) 0.30943(14) 0.6164(2) 0.0468(10) Uani 1 1 d . . . . .
H62 H -0.264475 0.302303 0.584510 0.056 Uiso 1 1 calc R . . . .
C109 C 0.8456(3) 0.30878(17) 0.1412(3) 0.0593(13) Uani 1 1 d . . . . .
H109 H 0.878186 0.290182 0.120794 0.071 Uiso 1 1 calc R . . . .
C8 C 0.2467(3) 0.4298(2) 0.6147(3) 0.0728(16) Uani 1 1 d . . . . .
H8 H 0.292999 0.411964 0.617062 0.087 Uiso 1 1 calc R . . . .
C104 C 0.8925(3) 0.21173(19) 0.4461(3) 0.0688(15) Uani 1 1 d . . . . .
H104 H 0.903422 0.184628 0.470920 0.083 Uiso 1 1 calc R . . . .
C116 C 1.0519(3) 0.42990(17) 0.4046(2) 0.0574(12) Uani 1 1 d . . . . .
H116 H 1.097803 0.448374 0.419911 0.069 Uiso 1 1 calc R . . . .
C103 C 0.9362(3) 0.2489(2) 0.4712(3) 0.0714(15) Uani 1 1 d . . . . .
H103 H 0.978012 0.247388 0.513620 0.086 Uiso 1 1 calc R . . . .
C22 C 0.1669(5) 0.2569(4) 0.6283(6) 0.039(3) Uani 0.54(2) 1 d . . P A 1
H22 H 0.118181 0.268739 0.635504 0.046 Uiso 0.54(2) 1 calc R . P A 1
C21 C 0.1620(5) 0.2242(4) 0.5770(6) 0.043(3) Uani 0.54(2) 1 d . . P A 1
H21 H 0.110867 0.214382 0.549577 0.051 Uiso 0.54(2) 1 calc R . P A 1
C20A C 0.2269(16) 0.2226(8) 0.5476(14) 0.070(6) Uani 0.46(2) 1 d . . P A 2
H20A H 0.225230 0.203681 0.508694 0.084 Uiso 0.46(2) 1 calc R . P A 2
N2 N 0.2378(7) 0.2722(4) 0.6677(6) 0.032(2) Uani 0.54(2) 1 d . . P A 1
C22A C 0.1641(6) 0.2794(7) 0.5995(9) 0.056(5) Uani 0.46(2) 1 d . . P A 2
H22A H 0.117698 0.296629 0.599512 0.067 Uiso 0.46(2) 1 calc R . P A 2
C21A C 0.1575(7) 0.2475(7) 0.5487(9) 0.062(5) Uani 0.46(2) 1 d . . P A 2
H21A H 0.107626 0.242333 0.515017 0.075 Uiso 0.46(2) 1 calc R . P A 2
C20 C 0.2295(12) 0.2071(5) 0.5671(10) 0.047(3) Uani 0.54(2) 1 d . . P A 1
H20 H 0.228192 0.183248 0.535384 0.057 Uiso 0.54(2) 1 calc R . P 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
Ce1 Br1 2.8655(5) . ?
Ce1 N1 2.738(3) . ?
Ce1 N4 2.682(4) . ?
Ce1 C1 2.595(3) . ?
Ce1 N3 2.693(3) . ?
Ce1 C2 2.604(3) . ?
Ce1 N2A 2.692(13) . ?
Ce1 N2 2.856(11) . ?
P4 C7 1.819(4) . ?
P4 C1 1.684(4) . ?
P4 C59 1.819(4) . ?
P4 C65 1.809(4) . ?
P1 C17 1.811(4) . ?
P1 C40 1.819(4) . ?
P1 C2 1.682(3) . ?
P1 C41 1.812(4) . ?
P3 C1 1.680(4) . ?
P3 C53 1.814(4) . ?
P3 C12 1.830(4) . ?
P3 C47 1.821(4) . ?
P2 C29 1.818(3) . ?
P2 C23 1.813(4) . ?
P2 C2 1.677(4) . ?
P2 C18 1.819(4) . ?
N1 C17 1.341(5) . ?
N1 C13 1.344(5) . ?
C95 C100 1.398(6) . ?
C95 B1 1.659(6) . ?
C95 C96 1.411(6) . ?
C17 C16 1.385(5) . ?
C29 C30 1.390(5) . ?
C29 C34 1.393(5) . ?
N4 C12 1.344(5) . ?
N4 C8 1.336(5) . ?
C6 C7 1.376(5) . ?
C6 C5 1.372(6) . ?
C7 N3 1.352(5) . ?
C110 C111 1.370(7) . ?
C110 C109 1.375(7) . ?
C30 C31 1.381(5) . ?
C74 C75 1.380(7) . ?
C74 C73 1.361(7) . ?
C54 C53 1.391(5) . ?
C54 C55 1.388(6) . ?
C23 C24 1.394(5) . ?
C23 C28 1.385(5) . ?
C111 C112 1.393(6) . ?
C76 C71 1.404(5) . ?
C76 C75 1.391(6) . ?
C89 C94 1.397(5) . ?
C89 C90 1.399(6) . ?
C89 B2 1.638(6) . ?
C40 C39 1.390(5) . ?
C40 C35 1.383(5) . ?
C14 C13 1.380(6) . ?
C14 C15 1.372(7) . ?
C83 C88 1.413(6) . ?
C83 C84 1.394(6) . ?
C83 B2 1.667(6) . ?
N3 C3 1.345(5) . ?
C39 C38 1.378(5) . ?
C66 C67 1.388(6) . ?
C66 C65 1.393(5) . ?
C43 C42 1.382(6) . ?
C43 C44 1.372(7) . ?
C94 C93 1.392(5) . ?
C53 C58 1.391(5) . ?
C86 C87 1.381(7) . ?
C86 C85 1.363(7) . ?
C12 C11 1.372(6) . ?
C24 C25 1.380(6) . ?
C45 C46 1.388(6) . ?
C45 C44 1.373(7) . ?
C79 C78 1.388(6) . ?
C79 C80 1.383(7) . ?
C46 C41 1.386(5) . ?
C88 C87 1.378(6) . ?
C27 C28 1.379(5) . ?
C27 C26 1.384(6) . ?
N2A C18 1.475(14) . ?
N2A C22A 1.352(16) . ?
C16 C15 1.373(6) . ?
C70 C69 1.387(6) . ?
C70 C65 1.397(5) . ?
C41 C42 1.391(5) . ?
C72 C71 1.401(6) . ?
C72 C73 1.389(6) . ?
C69 C68 1.382(6) . ?
C32 C33 1.386(6) . ?
C32 C31 1.382(6) . ?
C64 C59 1.390(5) . ?
C64 C63 1.387(6) . ?
C93 C92 1.388(6) . ?
C33 C34 1.385(5) . ?
C61 C60 1.382(6) . ?
C61 C62 1.373(6) . ?
C92 C91 1.379(6) . ?
C58 C57 1.382(5) . ?
C18 C19 1.382(6) . ?
C18 N2 1.290(12) . ?
C47 C52 1.385(5) . ?
C47 C48 1.399(5) . ?
C118 C113 1.400(6) . ?
C118 C117 1.380(6) . ?
C35 C36 1.383(5) . ?
C100 C99 1.389(6) . ?
C5 C4 1.371(6) . ?
C77 C78 1.396(6) . ?
C77 C82 1.399(6) . ?
C77 B2 1.651(6) . ?
C49 C48 1.380(6) . ?
C49 C50 1.382(6) . ?
C113 C114 1.409(6) . ?
C113 B1 1.649(6) . ?
C52 C51 1.376(6) . ?
C107 C112 1.403(6) . ?
C107 B1 1.656(6) . ?
C107 C108 1.394(6) . ?
C37 C36 1.373(6) . ?
C37 C38 1.379(6) . ?
C3 C4 1.367(6) . ?
C11 C10 1.395(6) . ?
C71 B2 1.641(6) . ?
C82 C81 1.377(6) . ?
C57 C56 1.377(6) . ?
C98 C99 1.372(7) . ?
C98 C97 1.379(7) . ?
C114 C115 1.388(6) . ?
C84 C85 1.398(6) . ?
C56 C55 1.372(6) . ?
C59 C60 1.393(5) . ?
C19 C20A 1.46(3) . ?
C19 C20 1.369(19) . ?
C67 C68 1.382(6) . ?
C101 B1 1.638(7) . ?
C101 C106 1.405(6) . ?
C101 C102 1.391(6) . ?
C90 C91 1.393(6) . ?
C51 C50 1.377(7) . ?
C117 C116 1.393(6) . ?
C96 C97 1.382(6) . ?
C106 C105 1.393(7) . ?
C10 C9 1.377(7) . ?
C9 C8 1.364(8) . ?
C80 C81 1.363(7) . ?
C108 C109 1.386(6) . ?
C26 C25 1.371(7) . ?
C102 C103 1.376(7) . ?
C115 C116 1.382(6) . ?
C105 C104 1.378(8) . ?
C63 C62 1.369(6) . ?
C104 C103 1.374(8) . ?
C22 C21 1.400(12) . ?
C22 N2 1.345(14) . ?
C21 C20 1.32(2) . ?
C20A C21A 1.41(3) . ?
C22A C21A 1.373(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ce1 Br1 77.61(7) . . ?
N1 Ce1 N2 132.6(2) . . ?
N4 Ce1 Br1 126.78(8) . . ?
N4 Ce1 N1 66.21(11) . . ?
N4 Ce1 N3 130.93(10) . . ?
N4 Ce1 N2A 98.2(4) . . ?
N4 Ce1 N2 109.7(3) . . ?
C1 Ce1 Br1 94.38(8) . . ?
C1 Ce1 N1 112.38(10) . . ?
C1 Ce1 N4 67.31(10) . . ?
C1 Ce1 N3 68.66(10) . . ?
C1 Ce1 C2 164.80(11) . . ?
C1 Ce1 N2A 105.3(3) . . ?
C1 Ce1 N2 107.8(2) . . ?
N3 Ce1 Br1 76.80(7) . . ?
N3 Ce1 N1 154.39(10) . . ?
N3 Ce1 N2 65.3(2) . . ?
C2 Ce1 Br1 100.41(8) . . ?
C2 Ce1 N1 67.98(10) . . ?
C2 Ce1 N4 100.53(10) . . ?
C2 Ce1 N3 118.09(10) . . ?
C2 Ce1 N2A 66.3(3) . . ?
C2 Ce1 N2 66.6(2) . . ?
N2A Ce1 Br1 135.0(4) . . ?
N2A Ce1 N1 127.4(3) . . ?
N2A Ce1 N3 73.6(3) . . ?
N2 Ce1 Br1 123.6(2) . . ?
C1 P4 C7 108.09(17) . . ?
C1 P4 C59 116.20(17) . . ?
C1 P4 C65 116.25(18) . . ?
C59 P4 C7 102.57(17) . . ?
C65 P4 C7 105.00(17) . . ?
C65 P4 C59 107.29(17) . . ?
C17 P1 C40 103.77(16) . . ?
C17 P1 C41 103.82(17) . . ?
C2 P1 C17 108.48(17) . . ?
C2 P1 C40 115.60(17) . . ?
C2 P1 C41 115.81(17) . . ?
C41 P1 C40 108.03(17) . . ?
C1 P3 C53 118.38(17) . . ?
C1 P3 C12 105.58(18) . . ?
C1 P3 C47 117.25(18) . . ?
C53 P3 C12 106.23(17) . . ?
C53 P3 C47 105.56(17) . . ?
C47 P3 C12 102.11(17) . . ?
C29 P2 C18 107.00(17) . . ?
C23 P2 C29 104.31(17) . . ?
C23 P2 C18 102.52(18) . . ?
C2 P2 C29 120.05(16) . . ?
C2 P2 C23 115.79(17) . . ?
C2 P2 C18 105.54(18) . . ?
C17 N1 Ce1 124.2(2) . . ?
C17 N1 C13 116.9(3) . . ?
C13 N1 Ce1 118.8(3) . . ?
C100 C95 B1 123.6(4) . . ?
C100 C95 C96 114.7(4) . . ?
C96 C95 B1 121.6(4) . . ?
N1 C17 P1 116.6(3) . . ?
N1 C17 C16 122.1(4) . . ?
C16 C17 P1 121.3(3) . . ?
C30 C29 P2 120.7(3) . . ?
C30 C29 C34 119.2(3) . . ?
C34 C29 P2 119.7(3) . . ?
C12 N4 Ce1 124.5(2) . . ?
C8 N4 Ce1 118.2(3) . . ?
C8 N4 C12 117.3(4) . . ?
C5 C6 C7 119.6(4) . . ?
C6 C7 P4 120.4(3) . . ?
N3 C7 P4 117.0(3) . . ?
N3 C7 C6 122.5(3) . . ?
C111 C110 C109 119.2(4) . . ?
C31 C30 C29 120.4(4) . . ?
C73 C74 C75 118.7(4) . . ?
C55 C54 C53 120.2(4) . . ?
C24 C23 P2 121.2(3) . . ?
C28 C23 P2 119.5(3) . . ?
C28 C23 C24 119.3(4) . . ?
C110 C111 C112 121.0(5) . . ?
C75 C76 C71 122.6(4) . . ?
C94 C89 C90 114.7(4) . . ?
C94 C89 B2 123.9(3) . . ?
C90 C89 B2 121.3(4) . . ?
C39 C40 P1 118.8(3) . . ?
C35 C40 P1 122.5(3) . . ?
C35 C40 C39 118.7(3) . . ?
C15 C14 C13 118.7(4) . . ?
C88 C83 B2 123.1(4) . . ?
C84 C83 C88 114.8(4) . . ?
C84 C83 B2 122.0(3) . . ?
P4 C1 Ce1 120.00(18) . . ?
P3 C1 Ce1 115.82(17) . . ?
P3 C1 P4 120.3(2) . . ?
C7 N3 Ce1 123.5(2) . . ?
C3 N3 Ce1 119.4(2) . . ?
C3 N3 C7 116.4(3) . . ?
P1 C2 Ce1 120.66(17) . . ?
P2 C2 Ce1 114.09(16) . . ?
P2 C2 P1 120.6(2) . . ?
C38 C39 C40 120.5(4) . . ?
C67 C66 C65 120.4(4) . . ?
C44 C43 C42 120.6(4) . . ?
C93 C94 C89 123.5(4) . . ?
C54 C53 P3 122.1(3) . . ?
C54 C53 C58 118.8(3) . . ?
C58 C53 P3 118.8(3) . . ?
C85 C86 C87 118.6(4) . . ?
N4 C12 P3 114.2(3) . . ?
N4 C12 C11 123.2(3) . . ?
C11 C12 P3 122.5(3) . . ?
C25 C24 C23 119.9(4) . . ?
C44 C45 C46 119.8(4) . . ?
C80 C79 C78 120.5(5) . . ?
C41 C46 C45 120.6(4) . . ?
C87 C88 C83 122.3(4) . . ?
C28 C27 C26 119.7(4) . . ?
C18 N2A Ce1 121.2(7) . . ?
C22A N2A Ce1 121.1(8) . . ?
C22A N2A C18 117.6(10) . . ?
C15 C16 C17 120.3(4) . . ?
C69 C70 C65 120.0(4) . . ?
C46 C41 P1 121.1(3) . . ?
C46 C41 C42 119.0(4) . . ?
C42 C41 P1 118.6(3) . . ?
C73 C72 C71 123.2(4) . . ?
C68 C69 C70 119.9(4) . . ?
C31 C32 C33 119.6(4) . . ?
C27 C28 C23 120.5(4) . . ?
C63 C64 C59 120.5(4) . . ?
C92 C93 C94 119.5(4) . . ?
C34 C33 C32 120.3(4) . . ?
C62 C61 C60 120.2(4) . . ?
N1 C13 C14 123.8(4) . . ?
C91 C92 C93 119.2(4) . . ?
C57 C58 C53 120.6(4) . . ?
C30 C31 C32 120.4(4) . . ?
N2A C18 P2 112.2(5) . . ?
C19 C18 P2 124.0(3) . . ?
C19 C18 N2A 123.0(6) . . ?
N2 C18 P2 112.1(6) . . ?
N2 C18 C19 122.2(6) . . ?
C52 C47 P3 120.1(3) . . ?
C52 C47 C48 118.7(4) . . ?
C48 C47 P3 121.1(3) . . ?
C117 C118 C113 123.6(4) . . ?
C33 C34 C29 120.1(4) . . ?
C40 C35 C36 120.4(4) . . ?
C99 C100 C95 122.9(5) . . ?
C4 C5 C6 118.5(4) . . ?
C78 C77 C82 114.1(4) . . ?
C78 C77 B2 122.0(4) . . ?
C82 C77 B2 123.7(4) . . ?
C48 C49 C50 120.1(4) . . ?
C118 C113 C114 114.2(4) . . ?
C118 C113 B1 124.4(3) . . ?
C114 C113 B1 121.3(4) . . ?
C43 C42 C41 119.8(4) . . ?
C51 C52 C47 120.8(4) . . ?
C112 C107 B1 123.5(4) . . ?
C108 C107 C112 115.2(4) . . ?
C108 C107 B1 120.9(4) . . ?
C36 C37 C38 119.5(4) . . ?
N3 C3 C4 123.7(4) . . ?
C88 C87 C86 121.0(4) . . ?
C12 C11 C10 118.6(4) . . ?
C76 C71 B2 123.8(4) . . ?
C72 C71 C76 114.3(4) . . ?
C72 C71 B2 121.7(4) . . ?
C79 C78 C77 122.9(5) . . ?
C81 C82 C77 123.3(4) . . ?
C56 C57 C58 119.8(4) . . ?
C99 C98 C97 118.9(4) . . ?
C37 C36 C35 120.5(4) . . ?
C115 C114 C113 123.1(4) . . ?
C49 C48 C47 120.3(4) . . ?
C83 C84 C85 122.6(4) . . ?
C55 C56 C57 120.4(4) . . ?
C64 C59 P4 119.0(3) . . ?
C64 C59 C60 118.3(3) . . ?
C60 C59 P4 122.7(3) . . ?
C18 C19 C20A 114.4(10) . . ?
C20 C19 C18 120.6(10) . . ?
C68 C67 C66 119.7(4) . . ?
C106 C101 B1 122.1(4) . . ?
C102 C101 B1 123.4(4) . . ?
C102 C101 C106 114.4(4) . . ?
C86 C85 C84 120.7(4) . . ?
C111 C112 C107 121.5(4) . . ?
C39 C38 C37 120.3(4) . . ?
C113 B1 C95 109.4(3) . . ?
C113 B1 C107 108.1(3) . . ?
C107 B1 C95 109.9(3) . . ?
C101 B1 C95 108.7(3) . . ?
C101 B1 C113 109.2(3) . . ?
C101 B1 C107 111.4(3) . . ?
C91 C90 C89 123.1(4) . . ?
C66 C65 P4 119.7(3) . . ?
C66 C65 C70 119.3(4) . . ?
C70 C65 P4 119.9(3) . . ?
C52 C51 C50 120.2(4) . . ?
C14 C15 C16 118.2(4) . . ?
C118 C117 C116 120.3(4) . . ?
C74 C75 C76 120.6(4) . . ?
C97 C96 C95 122.5(4) . . ?
C3 C4 C5 119.1(4) . . ?
C105 C106 C101 123.1(5) . . ?
C98 C99 C100 120.3(5) . . ?
C9 C10 C11 118.1(4) . . ?
C74 C73 C72 120.7(4) . . ?
C8 C9 C10 119.6(4) . . ?
C56 C55 C54 120.1(4) . . ?
C81 C80 C79 118.1(4) . . ?
C109 C108 C107 123.5(5) . . ?
C61 C60 C59 120.6(4) . . ?
C25 C26 C27 120.2(4) . . ?
C80 C81 C82 121.0(4) . . ?
C103 C102 C101 123.3(5) . . ?
C43 C44 C45 120.2(4) . . ?
C89 B2 C83 109.8(3) . . ?
C89 B2 C77 110.6(3) . . ?
C89 B2 C71 109.8(3) . . ?
C77 B2 C83 108.5(3) . . ?
C71 B2 C83 109.6(3) . . ?
C71 B2 C77 108.5(3) . . ?
C116 C115 C114 120.5(4) . . ?
C26 C25 C24 120.4(4) . . ?
C92 C91 C90 120.0(4) . . ?
C51 C50 C49 119.9(4) . . ?
C104 C105 C106 119.7(5) . . ?
C98 C97 C96 120.6(5) . . ?
C67 C68 C69 120.6(4) . . ?
C62 C63 C64 120.2(4) . . ?
C63 C62 C61 120.2(4) . . ?
C110 C109 C108 119.5(5) . . ?
N4 C8 C9 123.2(5) . . ?
C103 C104 C105 118.7(5) . . ?
C115 C116 C117 118.3(4) . . ?
C104 C103 C102 120.8(5) . . ?
N2 C22 C21 122.6(9) . . ?
C20 C21 C22 119.1(10) . . ?
C21A C20A C19 122.6(16) . . ?
C18 N2 Ce1 120.4(7) . . ?
C18 N2 C22 117.1(10) . . ?
C22 N2 Ce1 119.2(7) . . ?
N2A C22A C21A 123.5(11) . . ?
C22A C21A C20A 118.2(13) . . ?
C21 C20 C19 117.8(15) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 2.646
0 4 0 5.069
4 4 0 10.643
-1 1 1 2.956
0 2 1 3.245
-3 3 1 7.767
-1 3 1 4.646
1 3 1 5.136
0 0 2 4.060
-4 4 2 10.517
-3 4 2 8.772
-1 6 2 8.679
1 7 2 10.307

_platon_squeeze_details          
;
TITL sx2019041702_0m  P 1 21/c 1   R = 0.09
CELL   17.0971   30.3657   19.5806     90.00    104.65     90.00
SPGR P21/c
# Solvent Accessible Volume =       497
# Electrons Found in S.A.V. =       149
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.900 0.651 0.439 !       8.49 eA-3
Q102 0.234 0.327 0.504 !       7.04 eA-3
C103 0.589 0.542 0.033 !       5.37 eA-3
C104 0.492 0.032 0.521 !       4.78 eA-3
Q105 0.126 0.335 0.479 !       3.62 eA-3
Q106 0.205 0.147 0.096 !       2.55 eA-3
Q107 0.221 0.148 0.183 !       1.50 eA-3
Q108 0.593 0.009 0.549 !       1.22 eA-3
Q109 0.809 0.846 0.971 !       0.66 eA-3
Q110 0.858 0.680 0.454 !       0.53 eA-3
Q111 0.920 0.643 0.499 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.206 0.158 0.992 53 17 ' '
2 0.206 0.342 0.492 52 17 ' '
3 0.500 0.000 0.500 129 40 ' '
4 0.500 0.500 1.000 129 40 ' '
5 0.416 0.029 0.125 8 0 ' '
6 0.416 0.471 0.625 8 0 ' '
7 0.583 0.529 0.375 8 0 ' '
8 0.583 0.971 0.875 8 0 ' '
9 0.793 0.658 0.508 53 18 ' '
10 0.793 0.842 1.008 52 18 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1919792'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;
_audit_creation_date             2019-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H56 Br Ce N4 P4, 2(C24 H20 B)'
_chemical_formula_sum            'C118 H96 B2 Br Ce N4 P4'
_chemical_formula_weight         1935.51
_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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.6175 8.1074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.131
_cell_length_b                   30.502
_cell_length_c                   19.646
_cell_angle_alpha                90
_cell_angle_beta                 104.62
_cell_angle_gamma                90
_cell_volume                     9932.7
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    193.01
_cell_measurement_theta_max      54.010
_cell_measurement_theta_min      2.319
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.558
_exptl_absorpt_coefficient_mu    3.307
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1438 before and 0.0839 after correction.
The Ratio of minimum to maximum transmission is 0.6837.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3980
_exptl_crystal_size_max          0.2
_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  0.1390
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            86025
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.010
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      193.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9448
_reflns_number_total             18140
_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_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         18140
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.023
_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)+(0.0783P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 Sof(H21a)=Sof(N4)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=
 1-FVAR(1)
 Sof(N4A)=Sof(H21)=Sof(C24)=Sof(H24)=Sof(C23)=Sof(H23)=Sof(C22)=Sof(H22)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C81(H81), C80(H80), C108(H108), C82(H82), C26(H26), C61(H61),
 C40(H40), C96(H96), C9(H9), C109(H109), C104(H104), C3(H3), C33(H33), C16(H16),
  C34(H34), C70(H70), C66(H66), C114(H114), C91(H91), C99(H99), C47(H47),
 C63(H63), C94(H94), C93(H93), C90(H90), C32(H32), C110(H110), C49(H49), C6(H6),
  C52(H52), C36(H36), C106(H106), C29(H29), C45(H45), C35(H35), C64(H64),
 C30(H30), C76(H76), C39(H39), C73(H73), C102(H102), C100(H100), C15(H15),
 C38(H38), C10(H10), C118(H118), C116(H116), C103(H103), C68(H68), C105(H105),
 C43(H43), C11(H11), C46(H46), C67(H67), C55(H55), C112(H112), C57(H57),
 C12(H12), C53(H53), C56(H56), C13(H13), C44(H44), C78(H78), C60(H60), C37(H37),
  C84(H84), C62(H62), C72(H72), C74(H74), C21(H21), C21(H21a), C117(H117),
 C115(H115), C69(H69), C51(H51), C111(H111), C98(H98), C5(H5), C79(H79),
 C88(H88), C28(H28), C75(H75), C27(H27), C87(H87), C86(H86), C97(H97), C17(H17),
  C85(H85), C50(H50), C54(H54), C92(H92), C24(H24), C23(H23), C22(H22),
 C19(H19), C18(H18), C24A(H24A), C23A(H23A), C22A(H22A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Ce1 Ce 0.23991(2) 0.35174(2) 0.74445(2) 0.05255(14) Uani 1 1 d . . . . .
Br1 Br 0.28068(5) 0.35522(3) 0.89564(4) 0.0664(2) Uani 1 1 d . . . . .
P2 P 0.45966(11) 0.36478(6) 0.75148(9) 0.0452(4) Uani 1 1 d . . . . .
P1 P 0.39327(11) 0.27702(6) 0.71467(9) 0.0464(4) Uani 1 1 d . . . . .
P3 P 0.07255(11) 0.42996(6) 0.71225(8) 0.0453(4) Uani 1 1 d . . . . .
N2 N 0.1978(4) 0.4201(2) 0.6553(3) 0.0646(17) Uani 1 1 d . . . . .
N3 N 0.3457(3) 0.42089(18) 0.7728(3) 0.0562(15) Uani 1 1 d . . . . .
C4 C 0.3646(6) 0.4981(2) 0.7981(4) 0.075(2) Uani 1 1 d . . . . .
H4 H 0.342422 0.525462 0.806975 0.090 Uiso 1 1 calc R . . . .
C81 C -0.2607(5) 0.3607(3) 0.1300(4) 0.072(2) Uani 1 1 d . . . . .
H81 H -0.302364 0.378098 0.101520 0.086 Uiso 1 1 calc R . . . .
C80 C -0.2131(6) 0.3350(3) 0.0983(4) 0.074(2) Uani 1 1 d . . . . .
H80 H -0.220657 0.335132 0.048696 0.089 Uiso 1 1 calc R . . . .
C71 C -0.2412(5) 0.3618(2) 0.3611(4) 0.0577(19) Uani 1 1 d . . . . .
C31 C 0.4783(4) 0.2576(2) 0.6840(3) 0.0494(17) Uani 1 1 d . . . . .
C108 C 0.4434(4) 0.0930(2) 0.7265(4) 0.0524(18) Uani 1 1 d . . . . .
H108 H 0.457910 0.081890 0.773194 0.063 Uiso 1 1 calc R . . . .
C14 C 0.5301(4) 0.3501(2) 0.8336(3) 0.0471(16) Uani 1 1 d . . . . .
C82 C -0.2483(5) 0.3614(2) 0.2035(4) 0.062(2) Uani 1 1 d . . . . .
H82 H -0.281611 0.379591 0.223468 0.074 Uiso 1 1 calc R . . . .
C58 C 0.1319(4) 0.4450(2) 0.6510(3) 0.0486(17) Uani 1 1 d . . . . .
C107 C 0.3660(4) 0.0845(2) 0.6851(3) 0.0509(18) Uani 1 1 d . . . . .
C26 C 0.3904(4) 0.1975(2) 0.7872(4) 0.0569(19) Uani 1 1 d . . . . .
H26 H 0.386995 0.183469 0.743424 0.068 Uiso 1 1 calc R . . . .
C7 C 0.4232(4) 0.4182(2) 0.7694(3) 0.0449(16) Uani 1 1 d . . . . .
C2 C 0.0910(4) 0.3764(2) 0.7299(3) 0.0440(16) Uani 1 1 d . . . . .
C61 C 0.1704(5) 0.4825(3) 0.9071(4) 0.067(2) Uani 1 1 d . . . . .
H61 H 0.190099 0.471588 0.953593 0.081 Uiso 1 1 calc R . . . .
C1 C 0.3801(4) 0.33137(19) 0.7240(3) 0.0403(15) Uani 1 1 d . . . . .
C65 C -0.0309(4) 0.4463(2) 0.6707(3) 0.0463(16) Uani 1 1 d . . . . .
C40 C 0.0364(4) 0.2603(2) 0.8182(4) 0.061(2) Uani 1 1 d . . . . .
H40 H -0.014940 0.265857 0.826580 0.073 Uiso 1 1 calc R . . . .
C25 C 0.3957(4) 0.2431(2) 0.7915(3) 0.0477(17) Uani 1 1 d . . . . .
C113 C 0.3269(4) 0.0461(2) 0.7943(3) 0.0525(18) Uani 1 1 d . . . . .
N1 N 0.1502(3) 0.28672(18) 0.7787(3) 0.0527(14) Uani 1 1 d . . . . .
C96 C 0.1392(5) 0.0496(3) 0.6657(3) 0.062(2) Uani 1 1 d . . . . .
H96 H 0.143726 0.018731 0.661129 0.074 Uiso 1 1 calc R . . . .
C9 C 0.4771(4) 0.3775(2) 0.6168(3) 0.0525(18) Uani 1 1 d . . . . .
H9 H 0.420675 0.372144 0.602761 0.063 Uiso 1 1 calc R . . . .
C109 C 0.5005(4) 0.1169(2) 0.7027(4) 0.0562(19) Uani 1 1 d . . . . .
H109 H 0.552695 0.121457 0.732976 0.067 Uiso 1 1 calc R . . . .
C59 C 0.1086(4) 0.4686(2) 0.7846(3) 0.0485(17) Uani 1 1 d . . . . .
C104 C 0.2827(5) -0.0782(3) 0.5972(4) 0.072(2) Uani 1 1 d . . . . .
H104 H 0.277134 -0.105355 0.572707 0.087 Uiso 1 1 calc R . . . .
C3 C 0.3189(5) 0.4605(3) 0.7885(4) 0.072(2) Uani 1 1 d . . . . .
H3 H 0.265134 0.462434 0.793190 0.086 Uiso 1 1 calc R . . . .
C33 C 0.6091(4) 0.2236(2) 0.7062(4) 0.0586(19) Uani 1 1 d . . . . .
H33 H 0.650794 0.207116 0.736432 0.070 Uiso 1 1 calc R . . . .
C16 C 0.6323(5) 0.2995(2) 0.8979(4) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.671888 0.277727 0.897981 0.080 Uiso 1 1 calc R . . . .
C83 C -0.1395(4) 0.2938(3) 0.3726(4) 0.0588(19) Uani 1 1 d . . . . .
C34 C 0.6174(5) 0.2367(2) 0.6412(4) 0.063(2) Uani 1 1 d . . . . .
H34 H 0.665305 0.230166 0.627309 0.076 Uiso 1 1 calc R . . . .
C70 C -0.0723(5) 0.4768(2) 0.7017(4) 0.0547(18) Uani 1 1 d . . . . .
H70 H -0.045305 0.491535 0.743564 0.066 Uiso 1 1 calc R . . . .
C66 C -0.0714(4) 0.4249(2) 0.6100(3) 0.0503(17) Uani 1 1 d . . . . .
H66 H -0.042937 0.404435 0.588759 0.060 Uiso 1 1 calc R . . . .
C114 C 0.3884(5) 0.0172(2) 0.8269(4) 0.064(2) Uani 1 1 d . . . . .
H114 H 0.412336 -0.000848 0.798356 0.076 Uiso 1 1 calc R . . . .
C91 C -0.0011(6) 0.4222(3) 0.4466(4) 0.084(3) Uani 1 1 d . . . . .
H91 H 0.009412 0.435224 0.491945 0.101 Uiso 1 1 calc R . . . .
C99 C 0.1194(6) 0.1374(3) 0.6745(4) 0.076(2) Uani 1 1 d . . . . .
H99 H 0.113484 0.168236 0.677100 0.092 Uiso 1 1 calc R . . . .
B2 B 0.2999(5) 0.0522(3) 0.7084(4) 0.050(2) Uani 1 1 d . . . . .
C8 C 0.5166(4) 0.3763(2) 0.6872(3) 0.0441(16) Uani 1 1 d . . . . .
C47 C -0.0458(4) 0.4016(2) 0.8431(3) 0.0547(18) Uani 1 1 d . . . . .
H47 H -0.080738 0.409565 0.799112 0.066 Uiso 1 1 calc R . . . .
C63 C 0.1412(4) 0.5426(3) 0.8264(4) 0.065(2) Uani 1 1 d . . . . .
H63 H 0.141707 0.573281 0.817737 0.078 Uiso 1 1 calc R . . . .
C94 C -0.0321(4) 0.3821(2) 0.3170(4) 0.0553(19) Uani 1 1 d . . . . .
H94 H -0.041951 0.368680 0.271990 0.066 Uiso 1 1 calc R . . . .
C93 C 0.0359(5) 0.4088(2) 0.3388(4) 0.066(2) Uani 1 1 d . . . . .
H93 H 0.071191 0.413080 0.308996 0.080 Uiso 1 1 calc R . . . .
C90 C -0.0690(5) 0.3963(3) 0.4230(4) 0.073(2) Uani 1 1 d . . . . .
H90 H -0.105525 0.393228 0.451942 0.087 Uiso 1 1 calc R . . . .
C42 C 0.0095(4) 0.3682(2) 0.8461(3) 0.0455(16) Uani 1 1 d . . . . .
C32 C 0.5416(4) 0.2341(2) 0.7277(4) 0.0552(18) Uani 1 1 d . . . . .
H32 H 0.537505 0.225317 0.773087 0.066 Uiso 1 1 calc R . . . .
C110 C 0.4819(5) 0.1339(2) 0.6358(4) 0.064(2) Uani 1 1 d . . . . .
H110 H 0.520705 0.150330 0.619469 0.076 Uiso 1 1 calc R . . . .
C49 C -0.0718(4) 0.3217(2) 0.6382(3) 0.0535(18) Uani 1 1 d . . . . .
H49 H -0.024172 0.322117 0.621750 0.064 Uiso 1 1 calc R . . . .
C6 C 0.4734(5) 0.4543(2) 0.7808(4) 0.066(2) Uani 1 1 d . . . . .
H6 H 0.528086 0.451491 0.779118 0.079 Uiso 1 1 calc R . . . .
C77 C -0.1883(5) 0.3361(2) 0.2482(4) 0.0549(19) Uani 1 1 d . . . . .
C52 C -0.2099(5) 0.3174(2) 0.6848(4) 0.065(2) Uani 1 1 d . . . . .
H52 H -0.257425 0.315497 0.701138 0.078 Uiso 1 1 calc R . . . .
C36 C 0.4862(5) 0.2705(2) 0.6177(4) 0.0571(19) Uani 1 1 d . . . . .
H36 H 0.444384 0.286722 0.587138 0.069 Uiso 1 1 calc R . . . .
C106 C 0.3229(5) -0.0028(2) 0.6071(4) 0.064(2) Uani 1 1 d . . . . .
H106 H 0.345888 0.021286 0.588384 0.077 Uiso 1 1 calc R . . . .
N4A N 0.2328(10) 0.2877(6) 0.6484(9) 0.044(5) Uani 0.49(2) 1 d . U P A 1
C29 C 0.3985(5) 0.2384(3) 0.9144(4) 0.068(2) Uani 1 1 d . . . . .
H29 H 0.401861 0.252501 0.958139 0.082 Uiso 1 1 calc R . . . .
C45 C 0.0010(5) 0.4127(3) 0.9677(4) 0.074(2) Uani 1 1 d . . . . .
H45 H -0.002147 0.428004 1.009101 0.089 Uiso 1 1 calc R . . . .
C41 C 0.0762(4) 0.2933(2) 0.7905(3) 0.0484(17) Uani 1 1 d . . . . .
C101 C 0.2978(4) 0.0037(2) 0.6690(3) 0.0539(18) Uani 1 1 d . . . . .
C35 C 0.5550(5) 0.2595(2) 0.5964(4) 0.064(2) Uani 1 1 d . . . . .
H35 H 0.559447 0.267653 0.550879 0.077 Uiso 1 1 calc R . . . .
C64 C 0.1098(4) 0.5139(2) 0.7715(4) 0.0553(18) Uani 1 1 d . . . . .
H64 H 0.089194 0.524816 0.725157 0.066 Uiso 1 1 calc R . . . .
C30 C 0.3995(4) 0.2631(2) 0.8551(4) 0.0536(18) Uani 1 1 d . . . . .
H30 H 0.402802 0.294159 0.858551 0.064 Uiso 1 1 calc R . . . .
C76 C -0.2615(5) 0.4061(3) 0.3529(4) 0.065(2) Uani 1 1 d . . . . .
H76 H -0.227702 0.425157 0.334751 0.078 Uiso 1 1 calc R . . . .
C89 C -0.0861(4) 0.3742(2) 0.3577(4) 0.0585(19) Uani 1 1 d . . . . .
C39 C 0.0718(5) 0.2201(3) 0.8333(5) 0.077(3) Uani 1 1 d . . . . .
H39 H 0.044868 0.197366 0.851303 0.093 Uiso 1 1 calc R . . . .
C73 C -0.3619(5) 0.3526(3) 0.4056(4) 0.075(2) Uani 1 1 d . . . . .
H73 H -0.396083 0.333969 0.423951 0.091 Uiso 1 1 calc R . . . .
C48 C -0.0666(4) 0.3316(2) 0.7086(3) 0.0470(16) Uani 1 1 d . . . . .
C102 C 0.2670(4) -0.0332(2) 0.6941(4) 0.0583(19) Uani 1 1 d . . . . .
H102 H 0.251327 -0.031144 0.737037 0.070 Uiso 1 1 calc R . . . .
C100 C 0.1964(5) 0.1192(3) 0.6885(4) 0.067(2) Uani 1 1 d . . . . .
H100 H 0.241695 0.138245 0.700569 0.080 Uiso 1 1 calc R . . . .
C15 C 0.5902(4) 0.3189(2) 0.8358(4) 0.0558(19) Uani 1 1 d . . . . .
H15 H 0.602722 0.310650 0.793099 0.067 Uiso 1 1 calc R . . . .
C38 C 0.1461(5) 0.2131(2) 0.8221(4) 0.069(2) Uani 1 1 d . . . . .
H38 H 0.171431 0.185316 0.832077 0.082 Uiso 1 1 calc R . . . .
C10 C 0.5184(5) 0.3865(2) 0.5660(3) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.490470 0.386241 0.517592 0.070 Uiso 1 1 calc R . . . .
C118 C 0.2936(5) 0.0707(2) 0.8403(4) 0.0575(19) Uani 1 1 d . . . . .
H118 H 0.251413 0.090749 0.820945 0.069 Uiso 1 1 calc R . . . .
C116 C 0.3819(5) 0.0386(3) 0.9438(4) 0.068(2) Uani 1 1 d . . . . .
H116 H 0.400477 0.036180 0.993468 0.082 Uiso 1 1 calc R . . . .
C103 C 0.2579(4) -0.0739(2) 0.6583(4) 0.065(2) Uani 1 1 d . . . . .
H103 H 0.234653 -0.098134 0.676357 0.078 Uiso 1 1 calc R . . . .
C68 C -0.1933(5) 0.4631(2) 0.6111(4) 0.061(2) Uani 1 1 d . . . . .
H68 H -0.249029 0.468705 0.591486 0.073 Uiso 1 1 calc R . . . .
C105 C 0.3161(5) -0.0421(3) 0.5721(4) 0.077(2) Uani 1 1 d . . . . .
H105 H 0.334303 -0.044586 0.530397 0.093 Uiso 1 1 calc R . . . .
C20 C 0.3024(5) 0.2582(2) 0.6523(4) 0.0573(19) Uani 1 1 d . . . . .
C43 C 0.0617(4) 0.3569(2) 0.9116(3) 0.0571(19) Uani 1 1 d . . . . .
H43 H 0.099710 0.333795 0.914501 0.069 Uiso 1 1 calc R . . . .
C11 C 0.5996(5) 0.3958(2) 0.5855(4) 0.0584(19) Uani 1 1 d . . . . .
H11 H 0.628052 0.402063 0.550863 0.070 Uiso 1 1 calc R . . . .
C46 C -0.0509(5) 0.4236(2) 0.9033(4) 0.062(2) Uani 1 1 d . . . . .
H46 H -0.089857 0.446091 0.900753 0.075 Uiso 1 1 calc R . . . .
C67 C -0.1526(4) 0.4325(2) 0.5794(4) 0.0553(18) Uani 1 1 d . . . . .
H67 H -0.179949 0.417376 0.537909 0.066 Uiso 1 1 calc R . . . .
C55 C 0.2315(6) 0.4651(3) 0.5684(5) 0.083(3) Uani 1 1 d . . . . .
H55 H 0.267679 0.471211 0.540145 0.100 Uiso 1 1 calc R . . . .
C112 C 0.3486(5) 0.1027(2) 0.6170(4) 0.0575(19) Uani 1 1 d . . . . .
H112 H 0.296445 0.098462 0.586565 0.069 Uiso 1 1 calc R . . . .
C57 C 0.1140(5) 0.4801(2) 0.6066(4) 0.0589(19) Uani 1 1 d . . . . .
H57 H 0.066773 0.496905 0.604608 0.071 Uiso 1 1 calc R . . . .
C12 C 0.6390(5) 0.3960(2) 0.6558(4) 0.064(2) Uani 1 1 d . . . . .
H12 H 0.694879 0.402887 0.669894 0.076 Uiso 1 1 calc R . . . .
C95 C 0.2102(4) 0.0738(2) 0.6856(3) 0.0534(18) Uani 1 1 d . . . . .
C53 C -0.1371(4) 0.3286(2) 0.7315(4) 0.0583(19) Uani 1 1 d . . . . .
H53 H -0.135505 0.334361 0.779413 0.070 Uiso 1 1 calc R . . . .
C56 C 0.1652(5) 0.4914(3) 0.5642(4) 0.070(2) Uani 1 1 d . . . . .
H56 H 0.154746 0.516079 0.533759 0.084 Uiso 1 1 calc R . . . .
C13 C 0.5977(4) 0.3863(2) 0.7062(4) 0.0589(19) Uani 1 1 d . . . . .
H13 H 0.625710 0.386443 0.754508 0.071 Uiso 1 1 calc R . . . .
C44 C 0.0574(5) 0.3795(3) 0.9713(4) 0.070(2) Uani 1 1 d . . . . .
H44 H 0.093201 0.372373 1.015289 0.084 Uiso 1 1 calc R . . . .
C78 C -0.1441(5) 0.3097(2) 0.2130(4) 0.066(2) Uani 1 1 d . . . . .
H78 H -0.104307 0.290780 0.240468 0.079 Uiso 1 1 calc R . . . .
C60 C 0.1400(4) 0.4541(2) 0.8522(3) 0.0542(18) Uani 1 1 d . . . . .
H60 H 0.140783 0.423544 0.861379 0.065 Uiso 1 1 calc R . . . .
C37 C 0.1843(4) 0.2469(2) 0.7961(4) 0.060(2) Uani 1 1 d . . . . .
H37 H 0.236980 0.241941 0.790274 0.072 Uiso 1 1 calc R . . . .
C84 C -0.1828(5) 0.2547(3) 0.3474(4) 0.065(2) Uani 1 1 d . . . . .
H84 H -0.223643 0.256182 0.304585 0.078 Uiso 1 1 calc R . . . .
C62 C 0.1721(5) 0.5264(3) 0.8942(4) 0.071(2) Uani 1 1 d . . . . .
H62 H 0.194376 0.546026 0.931645 0.085 Uiso 1 1 calc R . . . .
C72 C -0.2947(5) 0.3353(3) 0.3886(3) 0.065(2) Uani 1 1 d . . . . .
H72 H -0.283695 0.304908 0.395557 0.077 Uiso 1 1 calc R . . . .
P4 P 0.02983(10) 0.34648(6) 0.76650(9) 0.0463(4) Uani 1 1 d . . . . .
C74 C -0.3799(5) 0.3961(3) 0.3962(4) 0.076(2) Uani 1 1 d . . . . .
H74 H -0.426657 0.407590 0.407311 0.091 Uiso 1 1 calc R . . . .
C21 C 0.3017(5) 0.2247(3) 0.6037(4) 0.076(2) Uani 1 1 d . . . . .
H21 H 0.345795 0.205375 0.605916 0.092 Uiso 0.49(2) 1 calc R . P A 1
H21A H 0.350952 0.214787 0.595205 0.092 Uiso 0.51(2) 1 calc R . P A 2
C117 C 0.3199(5) 0.0669(3) 0.9132(4) 0.070(2) Uani 1 1 d . . . . .
H117 H 0.294954 0.083977 0.942275 0.083 Uiso 1 1 calc R . . . .
C115 C 0.4159(5) 0.0140(3) 0.9002(4) 0.069(2) Uani 1 1 d . . . . .
H115 H 0.458862 -0.005502 0.920123 0.083 Uiso 1 1 calc R . . . .
C69 C -0.1520(5) 0.4853(2) 0.6714(4) 0.061(2) Uani 1 1 d . . . . .
H69 H -0.179492 0.506639 0.691767 0.073 Uiso 1 1 calc R . . . .
C51 C -0.2140(5) 0.3089(2) 0.6153(4) 0.063(2) Uani 1 1 d . . . . .
H51 H -0.264057 0.301449 0.583739 0.076 Uiso 1 1 calc R . . . .
C111 C 0.4059(5) 0.1268(2) 0.5928(4) 0.063(2) Uani 1 1 d . . . . .
H111 H 0.392159 0.138425 0.546442 0.075 Uiso 1 1 calc R . . . .
C98 C 0.0525(5) 0.1115(4) 0.6570(4) 0.076(3) Uani 1 1 d . . . . .
H98 H -0.000030 0.123787 0.648343 0.091 Uiso 1 1 calc R . . . .
C5 C 0.4436(6) 0.4949(2) 0.7945(4) 0.076(2) Uani 1 1 d . . . . .
H5 H 0.477399 0.520006 0.801409 0.091 Uiso 1 1 calc R . . . .
C79 C -0.1548(5) 0.3095(3) 0.1407(4) 0.074(2) Uani 1 1 d . . . . .
H79 H -0.121517 0.291452 0.120330 0.088 Uiso 1 1 calc R . . . .
C88 C -0.0809(5) 0.2880(3) 0.4346(4) 0.070(2) Uani 1 1 d . . . . .
H88 H -0.050020 0.312864 0.454400 0.084 Uiso 1 1 calc R . . . .
C28 C 0.3926(5) 0.1935(3) 0.9094(4) 0.071(2) Uani 1 1 d . . . . .
H28 H 0.390338 0.176617 0.949515 0.085 Uiso 1 1 calc R . . . .
C75 C -0.3290(5) 0.4236(3) 0.3701(4) 0.073(2) Uani 1 1 d . . . . .
H75 H -0.340490 0.454043 0.364137 0.088 Uiso 1 1 calc R . . . .
B1 B -0.1638(5) 0.3409(3) 0.3335(4) 0.056(2) Uani 1 1 d . . . . .
C27 C 0.3901(5) 0.1726(3) 0.8459(5) 0.076(2) Uani 1 1 d . . . . .
H27 H 0.388097 0.141517 0.842893 0.091 Uiso 1 1 calc R . . . .
C87 C -0.0645(5) 0.2490(4) 0.4693(5) 0.086(3) Uani 1 1 d . . . . .
H87 H -0.022503 0.247613 0.511346 0.103 Uiso 1 1 calc R . . . .
C86 C -0.1083(6) 0.2109(3) 0.4441(5) 0.089(3) Uani 1 1 d . . . . .
H86 H -0.096960 0.183831 0.468410 0.106 Uiso 1 1 calc R . . . .
C97 C 0.0631(5) 0.0671(3) 0.6523(4) 0.067(2) Uani 1 1 d . . . . .
H97 H 0.017411 0.048427 0.639612 0.080 Uiso 1 1 calc R . . . .
C17 C 0.6151(5) 0.3128(3) 0.9600(4) 0.077(3) Uani 1 1 d . . . . .
H17 H 0.643970 0.300384 1.003414 0.093 Uiso 1 1 calc R . . . .
C85 C -0.1688(6) 0.2144(3) 0.3822(5) 0.077(2) Uani 1 1 d . . . . .
H85 H -0.200392 0.189523 0.363654 0.092 Uiso 1 1 calc R . . . .
C50 C -0.1448(5) 0.3112(2) 0.5917(4) 0.068(2) Uani 1 1 d . . . . .
H50 H -0.147115 0.305660 0.543635 0.081 Uiso 1 1 calc R . . . .
C54 C 0.2453(5) 0.4300(3) 0.6134(5) 0.093(3) Uani 1 1 d . . . . .
H54 H 0.290884 0.411948 0.614722 0.112 Uiso 1 1 calc R . . . .
C92 C 0.0518(5) 0.4292(3) 0.4042(4) 0.074(2) Uani 1 1 d . . . . .
H92 H 0.097743 0.447461 0.419688 0.089 Uiso 1 1 calc R . . . .
C24 C 0.1678(11) 0.2558(7) 0.6265(10) 0.049(5) Uani 0.49(2) 1 d . . P A 1
H24 H 0.125790 0.257001 0.650151 0.059 Uiso 0.49(2) 1 calc R . P A 1
C23 C 0.1609(9) 0.2244(6) 0.5757(8) 0.046(5) Uani 0.49(2) 1 d . U P A 1
H23 H 0.115049 0.205961 0.560714 0.055 Uiso 0.49(2) 1 calc R . P A 1
C22 C 0.2259(18) 0.2224(8) 0.5491(15) 0.076(8) Uani 0.49(2) 1 d . U P A 1
H22 H 0.222874 0.219718 0.500283 0.091 Uiso 0.49(2) 1 calc R . P A 1
C19 C 0.5138(4) 0.3625(2) 0.8964(3) 0.0573(19) Uani 1 1 d . . . . .
H19 H 0.473378 0.383761 0.896481 0.069 Uiso 1 1 calc R . . . .
C18 C 0.5568(5) 0.3438(3) 0.9594(4) 0.071(2) Uani 1 1 d . . . . .
H18 H 0.545658 0.352553 1.002416 0.086 Uiso 1 1 calc R . . . .
N4 N 0.2367(11) 0.2718(5) 0.6680(9) 0.045(4) Uani 0.51(2) 1 d . U P A 2
C24A C 0.1622(13) 0.2804(10) 0.6000(14) 0.088(8) Uani 0.51(2) 1 d . . P A 2
H24A H 0.126147 0.304530 0.595903 0.106 Uiso 0.51(2) 1 calc R . P A 2
C23A C 0.1569(13) 0.2489(9) 0.5488(13) 0.093(8) Uani 0.51(2) 1 d . U P A 2
H23A H 0.116594 0.249956 0.505645 0.112 Uiso 0.51(2) 1 calc R . P A 2
C22A C 0.2299(15) 0.2058(7) 0.5681(13) 0.066(7) Uani 0.51(2) 1 d . . P A 2
H22A H 0.220928 0.175773 0.555997 0.079 Uiso 0.51(2) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Br1 2.8763(9) . ?
Ce1 N2 2.702(6) . ?
Ce1 N3 2.745(5) . ?
Ce1 C2 2.605(6) . ?
Ce1 C1 2.609(6) . ?
Ce1 N1 2.697(5) . ?
Ce1 N4A 2.696(15) . ?
Ce1 N4 2.856(16) . ?
P2 C14 1.810(7) . ?
P2 C7 1.811(7) . ?
P2 C1 1.678(6) . ?
P2 C8 1.814(6) . ?
P1 C31 1.810(7) . ?
P1 C1 1.689(6) . ?
P1 C25 1.822(7) . ?
P1 C20 1.815(7) . ?
P3 C58 1.818(6) . ?
P3 C2 1.684(6) . ?
P3 C65 1.822(7) . ?
P3 C59 1.831(7) . ?
N2 C58 1.346(8) . ?
N2 C54 1.330(9) . ?
N3 C7 1.348(8) . ?
N3 C3 1.357(8) . ?
C4 C3 1.374(10) . ?
C4 C5 1.377(10) . ?
C81 C80 1.386(11) . ?
C81 C82 1.406(10) . ?
C80 C79 1.370(11) . ?
C71 C76 1.395(9) . ?
C71 C72 1.425(10) . ?
C71 B1 1.680(11) . ?
C31 C32 1.399(9) . ?
C31 C36 1.399(9) . ?
C108 C107 1.394(9) . ?
C108 C109 1.392(9) . ?
C14 C15 1.396(9) . ?
C14 C19 1.383(8) . ?
C82 C77 1.403(10) . ?
C58 C57 1.368(9) . ?
C107 B2 1.650(10) . ?
C107 C112 1.408(9) . ?
C26 C25 1.394(8) . ?
C26 C27 1.383(9) . ?
C7 C6 1.381(9) . ?
C2 P4 1.682(6) . ?
C61 C60 1.379(9) . ?
C61 C62 1.364(10) . ?
C65 C70 1.400(9) . ?
C65 C66 1.382(9) . ?
C40 C41 1.400(9) . ?
C40 C39 1.366(9) . ?
C25 C30 1.377(9) . ?
C113 C114 1.399(9) . ?
C113 B2 1.643(10) . ?
C113 C118 1.401(9) . ?
N1 C41 1.359(8) . ?
N1 C37 1.353(8) . ?
C96 C95 1.393(9) . ?
C96 C97 1.371(10) . ?
C9 C8 1.380(8) . ?
C9 C10 1.388(9) . ?
C109 C110 1.375(9) . ?
C59 C64 1.405(9) . ?
C59 C60 1.374(9) . ?
C104 C103 1.378(10) . ?
C104 C105 1.388(10) . ?
C33 C34 1.379(9) . ?
C33 C32 1.365(9) . ?
C16 C15 1.383(9) . ?
C16 C17 1.386(10) . ?
C83 C84 1.423(10) . ?
C83 C88 1.380(10) . ?
C83 B1 1.632(11) . ?
C34 C35 1.388(10) . ?
C70 C69 1.369(9) . ?
C66 C67 1.390(9) . ?
C114 C115 1.402(10) . ?
C91 C90 1.385(10) . ?
C91 C92 1.394(10) . ?
C99 C100 1.393(10) . ?
C99 C98 1.363(11) . ?
B2 C101 1.666(10) . ?
B2 C95 1.628(11) . ?
C8 C13 1.377(9) . ?
C47 C42 1.383(9) . ?
C47 C46 1.382(9) . ?
C63 C64 1.388(9) . ?
C63 C62 1.395(10) . ?
C94 C93 1.398(9) . ?
C94 C89 1.389(9) . ?
C93 C92 1.391(9) . ?
C90 C89 1.413(9) . ?
C42 C43 1.412(9) . ?
C42 P4 1.811(6) . ?
C110 C111 1.379(10) . ?
C49 C48 1.397(8) . ?
C49 C50 1.387(9) . ?
C6 C5 1.390(10) . ?
C77 C78 1.402(9) . ?
C77 B1 1.628(10) . ?
C52 C53 1.392(10) . ?
C52 C51 1.374(9) . ?
C36 C35 1.387(9) . ?
C106 C101 1.403(9) . ?
C106 C105 1.372(10) . ?
N4A C20 1.481(19) . ?
N4A C24 1.46(3) . ?
C29 C30 1.390(9) . ?
C29 C28 1.376(10) . ?
C45 C46 1.389(10) . ?
C45 C44 1.389(10) . ?
C41 P4 1.815(7) . ?
C101 C102 1.387(9) . ?
C76 C75 1.391(10) . ?
C89 B1 1.646(11) . ?
C39 C38 1.362(10) . ?
C73 C72 1.382(10) . ?
C73 C74 1.363(10) . ?
C48 C53 1.395(9) . ?
C48 P4 1.811(7) . ?
C102 C103 1.414(9) . ?
C100 C95 1.407(9) . ?
C38 C37 1.387(9) . ?
C10 C11 1.377(9) . ?
C118 C117 1.395(10) . ?
C116 C117 1.384(11) . ?
C116 C115 1.373(10) . ?
C68 C67 1.402(9) . ?
C68 C69 1.392(10) . ?
C20 C21 1.396(9) . ?
C20 N4 1.308(19) . ?
C43 C44 1.381(9) . ?
C11 C12 1.376(10) . ?
C55 C56 1.376(11) . ?
C55 C54 1.369(12) . ?
C112 C111 1.403(9) . ?
C57 C56 1.397(9) . ?
C12 C13 1.387(9) . ?
C78 C79 1.387(10) . ?
C84 C85 1.399(10) . ?
C74 C75 1.397(10) . ?
C21 C22 1.46(3) . ?
C21 C22A 1.38(2) . ?
C51 C50 1.380(10) . ?
C98 C97 1.370(10) . ?
C88 C87 1.365(11) . ?
C28 C27 1.391(10) . ?
C87 C86 1.404(12) . ?
C86 C85 1.387(12) . ?
C17 C18 1.372(11) . ?
C24 C23 1.37(2) . ?
C23 C22 1.35(3) . ?
C19 C18 1.393(10) . ?
N4 C24A 1.62(3) . ?
C24A C23A 1.38(3) . ?
C23A C22A 1.79(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ce1 Br1 126.62(13) . . ?
N2 Ce1 N3 65.97(18) . . ?
N2 Ce1 N4 110.6(4) . . ?
N3 Ce1 Br1 77.67(12) . . ?
N3 Ce1 N4 133.3(4) . . ?
C2 Ce1 Br1 94.51(13) . . ?
C2 Ce1 N2 67.20(18) . . ?
C2 Ce1 N3 112.25(18) . . ?
C2 Ce1 C1 165.03(18) . . ?
C2 Ce1 N1 68.62(18) . . ?
C2 Ce1 N4A 105.2(4) . . ?
C2 Ce1 N4 107.5(4) . . ?
C1 Ce1 Br1 100.08(13) . . ?
C1 Ce1 N2 100.90(18) . . ?
C1 Ce1 N3 68.14(17) . . ?
C1 Ce1 N1 117.94(17) . . ?
C1 Ce1 N4A 66.4(4) . . ?
C1 Ce1 N4 67.2(4) . . ?
N1 Ce1 Br1 76.96(12) . . ?
N1 Ce1 N2 130.84(18) . . ?
N1 Ce1 N3 154.60(17) . . ?
N1 Ce1 N4 64.4(4) . . ?
N4A Ce1 Br1 134.9(4) . . ?
N4A Ce1 N2 98.5(5) . . ?
N4A Ce1 N3 127.5(4) . . ?
N4A Ce1 N1 73.4(4) . . ?
N4 Ce1 Br1 122.8(3) . . ?
C14 P2 C7 103.5(3) . . ?
C14 P2 C8 108.3(3) . . ?
C7 P2 C8 103.5(3) . . ?
C1 P2 C14 116.2(3) . . ?
C1 P2 C7 108.5(3) . . ?
C1 P2 C8 115.5(3) . . ?
C31 P1 C25 103.8(3) . . ?
C31 P1 C20 107.3(3) . . ?
C1 P1 C31 119.8(3) . . ?
C1 P1 C25 116.3(3) . . ?
C1 P1 C20 105.6(3) . . ?
C20 P1 C25 102.5(3) . . ?
C58 P3 C65 106.1(3) . . ?
C58 P3 C59 102.5(3) . . ?
C2 P3 C58 105.9(3) . . ?
C2 P3 C65 117.9(3) . . ?
C2 P3 C59 117.2(3) . . ?
C65 P3 C59 105.7(3) . . ?
C58 N2 Ce1 123.9(4) . . ?
C54 N2 Ce1 118.1(6) . . ?
C54 N2 C58 118.0(7) . . ?
C7 N3 Ce1 123.4(4) . . ?
C7 N3 C3 117.4(6) . . ?
C3 N3 Ce1 119.1(5) . . ?
C3 C4 C5 117.7(7) . . ?
C80 C81 C82 121.1(8) . . ?
C79 C80 C81 118.0(8) . . ?
C76 C71 C72 115.3(7) . . ?
C76 C71 B1 121.6(7) . . ?
C72 C71 B1 122.9(7) . . ?
C32 C31 P1 121.8(5) . . ?
C36 C31 P1 119.6(5) . . ?
C36 C31 C32 118.2(6) . . ?
C109 C108 C107 123.2(7) . . ?
C15 C14 P2 121.1(5) . . ?
C19 C14 P2 119.2(6) . . ?
C19 C14 C15 118.2(6) . . ?
C77 C82 C81 122.2(7) . . ?
N2 C58 P3 114.7(5) . . ?
N2 C58 C57 122.0(6) . . ?
C57 C58 P3 123.2(6) . . ?
C108 C107 B2 124.5(6) . . ?
C108 C107 C112 115.0(6) . . ?
C112 C107 B2 120.2(6) . . ?
C27 C26 C25 120.8(7) . . ?
N3 C7 P2 117.2(5) . . ?
N3 C7 C6 121.6(6) . . ?
C6 C7 P2 121.2(6) . . ?
P3 C2 Ce1 115.5(3) . . ?
P4 C2 Ce1 119.7(3) . . ?
P4 C2 P3 120.6(4) . . ?
C62 C61 C60 119.5(7) . . ?
P2 C1 Ce1 120.7(3) . . ?
P2 C1 P1 120.8(4) . . ?
P1 C1 Ce1 113.8(3) . . ?
C70 C65 P3 122.0(5) . . ?
C66 C65 P3 118.5(5) . . ?
C66 C65 C70 119.3(7) . . ?
C39 C40 C41 119.8(7) . . ?
C26 C25 P1 121.8(5) . . ?
C30 C25 P1 119.1(5) . . ?
C30 C25 C26 119.0(6) . . ?
C114 C113 B2 121.7(6) . . ?
C114 C113 C118 115.0(7) . . ?
C118 C113 B2 123.2(7) . . ?
C41 N1 Ce1 123.3(4) . . ?
C37 N1 Ce1 119.0(4) . . ?
C37 N1 C41 116.9(6) . . ?
C97 C96 C95 124.5(8) . . ?
C8 C9 C10 121.1(7) . . ?
C110 C109 C108 120.4(7) . . ?
C64 C59 P3 120.6(5) . . ?
C60 C59 P3 121.1(5) . . ?
C60 C59 C64 118.2(6) . . ?
C103 C104 C105 118.6(7) . . ?
N3 C3 C4 124.1(7) . . ?
C32 C33 C34 120.8(7) . . ?
C15 C16 C17 118.2(8) . . ?
C84 C83 B1 121.6(7) . . ?
C88 C83 C84 113.5(7) . . ?
C88 C83 B1 124.6(7) . . ?
C33 C34 C35 119.3(7) . . ?
C69 C70 C65 119.8(7) . . ?
C65 C66 C67 121.6(7) . . ?
C113 C114 C115 122.3(7) . . ?
C90 C91 C92 120.3(7) . . ?
C98 C99 C100 120.9(8) . . ?
C107 B2 C101 109.7(5) . . ?
C113 B2 C107 108.5(6) . . ?
C113 B2 C101 110.2(6) . . ?
C95 B2 C107 110.4(6) . . ?
C95 B2 C113 109.2(5) . . ?
C95 B2 C101 108.9(6) . . ?
C9 C8 P2 119.3(5) . . ?
C13 C8 P2 122.5(5) . . ?
C13 C8 C9 118.1(6) . . ?
C46 C47 C42 120.8(7) . . ?
C64 C63 C62 119.8(7) . . ?
C89 C94 C93 123.4(6) . . ?
C92 C93 C94 119.7(7) . . ?
C91 C90 C89 122.7(7) . . ?
C47 C42 C43 119.2(6) . . ?
C47 C42 P4 120.8(5) . . ?
C43 C42 P4 118.8(5) . . ?
C33 C32 C31 121.0(7) . . ?
C109 C110 C111 118.8(7) . . ?
C50 C49 C48 121.6(7) . . ?
C7 C6 C5 119.8(7) . . ?
C82 C77 B1 123.7(6) . . ?
C78 C77 C82 114.1(7) . . ?
C78 C77 B1 121.8(7) . . ?
C51 C52 C53 121.0(7) . . ?
C35 C36 C31 120.2(7) . . ?
C105 C106 C101 123.5(7) . . ?
C20 N4A Ce1 120.8(9) . . ?
C24 N4A Ce1 125.8(11) . . ?
C24 N4A C20 98.8(16) . . ?
C28 C29 C30 119.8(7) . . ?
C46 C45 C44 119.8(7) . . ?
C40 C41 P4 121.3(5) . . ?
N1 C41 C40 121.7(6) . . ?
N1 C41 P4 117.0(5) . . ?
C106 C101 B2 123.6(6) . . ?
C102 C101 B2 121.4(6) . . ?
C102 C101 C106 114.9(6) . . ?
C36 C35 C34 120.4(7) . . ?
C63 C64 C59 119.9(7) . . ?
C25 C30 C29 120.8(7) . . ?
C75 C76 C71 122.8(8) . . ?
C94 C89 C90 115.1(7) . . ?
C94 C89 B1 123.3(6) . . ?
C90 C89 B1 121.6(6) . . ?
C38 C39 C40 119.2(7) . . ?
C74 C73 C72 120.7(8) . . ?
C49 C48 P4 119.7(5) . . ?
C53 C48 C49 117.5(6) . . ?
C53 C48 P4 122.7(5) . . ?
C101 C102 C103 122.7(7) . . ?
C99 C100 C95 122.9(8) . . ?
C16 C15 C14 122.3(7) . . ?
C39 C38 C37 119.3(7) . . ?
C11 C10 C9 120.2(7) . . ?
C117 C118 C113 122.7(7) . . ?
C115 C116 C117 118.1(8) . . ?
C104 C103 C102 119.8(7) . . ?
C69 C68 C67 119.9(7) . . ?
C106 C105 C104 120.4(7) . . ?
N4A C20 P1 112.6(7) . . ?
C21 C20 P1 123.5(6) . . ?
C21 C20 N4A 122.9(9) . . ?
N4 C20 P1 112.4(8) . . ?
N4 C20 C21 122.4(9) . . ?
C44 C43 C42 119.6(7) . . ?
C12 C11 C10 119.0(7) . . ?
C47 C46 C45 120.0(7) . . ?
C66 C67 C68 118.4(7) . . ?
C54 C55 C56 120.1(8) . . ?
C111 C112 C107 122.0(7) . . ?
C58 C57 C56 120.0(8) . . ?
C11 C12 C13 120.4(7) . . ?
C96 C95 B2 124.0(7) . . ?
C96 C95 C100 113.0(7) . . ?
C100 C95 B2 122.9(7) . . ?
C52 C53 C48 120.5(7) . . ?
C55 C56 C57 116.9(8) . . ?
C8 C13 C12 121.1(7) . . ?
C43 C44 C45 120.5(7) . . ?
C79 C78 C77 124.1(8) . . ?
C59 C60 C61 122.2(7) . . ?
N1 C37 C38 123.1(7) . . ?
C85 C84 C83 123.8(8) . . ?
C61 C62 C63 120.4(7) . . ?
C73 C72 C71 122.0(8) . . ?
C2 P4 C42 116.6(3) . . ?
C2 P4 C41 108.5(3) . . ?
C2 P4 C48 115.8(3) . . ?
C42 P4 C41 105.6(3) . . ?
C42 P4 C48 106.8(3) . . ?
C48 P4 C41 102.0(3) . . ?
C73 C74 C75 119.6(8) . . ?
C20 C21 C22 112.9(12) . . ?
C22A C21 C20 120.3(13) . . ?
C116 C117 C118 120.7(7) . . ?
C116 C115 C114 121.1(8) . . ?
C70 C69 C68 121.0(7) . . ?
C52 C51 C50 119.4(7) . . ?
C110 C111 C112 120.6(7) . . ?
C99 C98 C97 118.1(8) . . ?
C4 C5 C6 119.2(7) . . ?
C80 C79 C78 120.5(8) . . ?
C87 C88 C83 124.3(9) . . ?
C29 C28 C27 120.3(7) . . ?
C76 C75 C74 119.5(8) . . ?
C83 B1 C71 108.1(6) . . ?
C83 B1 C89 108.4(6) . . ?
C77 B1 C71 110.2(6) . . ?
C77 B1 C83 112.0(6) . . ?
C77 B1 C89 109.4(6) . . ?
C89 B1 C71 108.6(6) . . ?
C26 C27 C28 119.3(7) . . ?
C88 C87 C86 121.4(9) . . ?
C85 C86 C87 117.4(9) . . ?
C98 C97 C96 120.6(8) . . ?
C18 C17 C16 120.6(8) . . ?
C86 C85 C84 119.6(9) . . ?
C51 C50 C49 119.9(7) . . ?
N2 C54 C55 122.9(9) . . ?
C93 C92 C91 118.6(7) . . ?
C23 C24 N4A 126.9(16) . . ?
C22 C23 C24 112.9(17) . . ?
C23 C22 C21 112(2) . . ?
C14 C19 C18 120.1(7) . . ?
C17 C18 C19 120.6(7) . . ?
C20 N4 Ce1 119.6(10) . . ?
C20 N4 C24A 113.8(15) . . ?
C24A N4 Ce1 101.6(12) . . ?
C23A C24A N4 112.4(19) . . ?
C24A C23A C22A 116.5(18) . . ?
C21 C22A C23A 106.8(15) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 19.0 0.0 ?
2 0.000 0.500 0.000 19.0 0.0 ?
3 0.208 0.158 0.991 57.9 16.3 ?
4 0.208 0.342 0.491 57.9 16.3 ?
5 0.500 0.000 0.500 142.3 40.5 ?
6 0.500 0.500 0.000 142.3 40.5 ?
7 0.421 0.023 0.123 12.8 0.0 ?
8 0.421 0.477 0.623 12.8 0.0 ?
9 0.579 -0.023 0.877 12.8 0.0 ?
10 0.579 0.523 0.377 12.8 0.0 ?
11 0.792 0.658 0.509 57.9 16.3 ?
12 0.792 0.842 0.009 57.9 16.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1919790'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H56 Br Ce N4 P4, 2(C24 H20 B)'
_chemical_formula_sum            'C118 H96 B2 Br Ce N4 P4'
_chemical_formula_weight         1935.51
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1745(11)
_cell_length_b                   29.9779(17)
_cell_length_c                   19.4419(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.349(2)
_cell_angle_gamma                90
_cell_volume                     9652.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    153
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.5951.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3980
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            141612
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12202
_reflns_number_total             17059
_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_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.567
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         17059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.166
_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)+(0.0277P)²+69.3245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68),
 C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C78(H78),
  C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96),
  C97(H97), C98(H98), C99(H99), C100(H100), C102(H102), C103(H103), C104(H104),
 C105(H105), C106(H106), C108(H108), C109(H109), C110(H110), C111(H111),
 C112(H112), C114(H114), C115(H115), C116(H116), C117(H117), C118(H118)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ce1 Ce 0.26177(2) 0.35770(2) 0.25083(2) 0.02253(11) Uani 1 1 d . . . . .
Br1 Br 0.22102(5) 0.36175(3) 0.09882(4) 0.0375(2) Uani 1 1 d . . . . .
P1 P 0.43063(10) 0.43478(6) 0.28768(10) 0.0205(4) Uani 1 1 d . . . . .
P2 P 0.46998(10) 0.35060(6) 0.22858(9) 0.0204(4) Uani 1 1 d . . . . .
P3 P 0.11076(10) 0.28436(6) 0.28644(10) 0.0206(4) Uani 1 1 d . . . . .
P4 P 0.04383(10) 0.37323(6) 0.24691(10) 0.0207(4) Uani 1 1 d . . . . .
N1 N 0.3092(3) 0.42149(19) 0.3489(3) 0.0284(14) Uani 1 1 d . . . . .
N2 N 0.3495(3) 0.29020(19) 0.2185(3) 0.0292(14) Uani 1 1 d . . . . .
N3 N 0.2688(3) 0.2918(2) 0.3495(3) 0.0322(15) Uani 1 1 d . . . . .
N4 N 0.1589(3) 0.42944(19) 0.2278(3) 0.0294(14) Uani 1 1 d . . . . .
C1 C 0.2641(5) 0.4313(3) 0.3934(4) 0.039(2) Uani 1 1 d . . . . .
H1 H 0.220122 0.412132 0.393461 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2769(5) 0.4668(3) 0.4385(4) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.242163 0.472440 0.468273 0.047 Uiso 1 1 calc R . . . .
C3 C 0.3414(5) 0.4942(2) 0.4399(4) 0.0353(19) Uani 1 1 d . . . . .
H3 H 0.351790 0.519331 0.470821 0.042 Uiso 1 1 calc R . . . .
C4 C 0.3910(5) 0.4853(2) 0.3963(4) 0.0305(17) Uani 1 1 d . . . . .
H4 H 0.436073 0.503770 0.396858 0.037 Uiso 1 1 calc R . . . .
C5 C 0.3735(4) 0.4489(2) 0.3519(4) 0.0232(16) Uani 1 1 d . . . . .
C6 C 0.3941(4) 0.4753(2) 0.2169(4) 0.0249(16) Uani 1 1 d . . . . .
C7 C 0.3612(4) 0.4607(2) 0.1476(4) 0.0305(17) Uani 1 1 d . . . . .
H7 H 0.360243 0.429748 0.137162 0.037 Uiso 1 1 calc R . . . .
C8 C 0.3299(5) 0.4909(3) 0.0935(4) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.308095 0.480742 0.046012 0.048 Uiso 1 1 calc R . . . .
C9 C 0.3304(5) 0.5355(3) 0.1089(5) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.309288 0.556041 0.071374 0.050 Uiso 1 1 calc R . . . .
C10 C 0.3610(5) 0.5514(3) 0.1778(5) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.359915 0.582393 0.187700 0.048 Uiso 1 1 calc R . . . .
C11 C 0.3929(4) 0.5213(2) 0.2315(4) 0.0274(16) Uani 1 1 d . . . . .
H11 H 0.414254 0.531758 0.278930 0.033 Uiso 1 1 calc R . . . .
C12 C 0.5346(4) 0.4506(2) 0.3306(4) 0.0232(16) Uani 1 1 d . . . . .
C13 C 0.5758(4) 0.4823(2) 0.3033(4) 0.0314(18) Uani 1 1 d . . . . .
H13 H 0.548284 0.498958 0.262478 0.038 Uiso 1 1 calc R . . . .
C14 C 0.6560(5) 0.4902(3) 0.3341(4) 0.038(2) Uani 1 1 d . . . . .
H14 H 0.683121 0.513262 0.316104 0.045 Uiso 1 1 calc R . . . .
C15 C 0.6973(4) 0.4650(3) 0.3911(4) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.753421 0.469793 0.411224 0.044 Uiso 1 1 calc R . . . .
C16 C 0.6571(5) 0.4323(3) 0.4196(4) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.685085 0.414792 0.459225 0.045 Uiso 1 1 calc R . . . .
C17 C 0.5758(4) 0.4259(2) 0.3888(4) 0.0256(16) Uani 1 1 d . . . . .
H17 H 0.547470 0.404091 0.408181 0.031 Uiso 1 1 calc R . . . .
C18 C 0.4098(4) 0.3808(2) 0.2669(4) 0.0217(15) Uani 1 1 d . . . . .
C19 C 0.5673(4) 0.3347(2) 0.2871(4) 0.0214(15) Uani 1 1 d . . . . .
C20 C 0.5713(4) 0.3226(2) 0.3566(4) 0.0300(17) Uani 1 1 d . . . . .
H20 H 0.523304 0.321647 0.372111 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6443(5) 0.3119(3) 0.4035(4) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.646431 0.304417 0.451447 0.047 Uiso 1 1 calc R . . . .
C22 C 0.7142(5) 0.3121(2) 0.3816(4) 0.0353(19) Uani 1 1 d . . . . .
H22 H 0.764481 0.304970 0.414119 0.042 Uiso 1 1 calc R . . . .
C23 C 0.7104(4) 0.3226(3) 0.3123(5) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.758293 0.322187 0.296662 0.048 Uiso 1 1 calc R . . . .
C24 C 0.6377(4) 0.3339(2) 0.2646(4) 0.0289(17) Uani 1 1 d . . . . .
H24 H 0.636003 0.341191 0.216655 0.035 Uiso 1 1 calc R . . . .
C25 C 0.4875(4) 0.3733(2) 0.1478(4) 0.0213(15) Uani 1 1 d . . . . .
C26 C 0.5430(4) 0.4088(2) 0.1522(4) 0.0292(17) Uani 1 1 d . . . . .
H26 H 0.577897 0.416598 0.197233 0.035 Uiso 1 1 calc R . . . .
C27 C 0.5470(5) 0.4320(3) 0.0927(4) 0.039(2) Uani 1 1 d . . . . .
H27 H 0.585349 0.455339 0.096156 0.046 Uiso 1 1 calc R . . . .
C28 C 0.4953(5) 0.4214(3) 0.0277(5) 0.044(2) Uani 1 1 d . . . . .
H28 H 0.497920 0.437496 -0.013681 0.053 Uiso 1 1 calc R . . . .
C29 C 0.4396(5) 0.3875(3) 0.0222(4) 0.040(2) Uani 1 1 d . . . . .
H29 H 0.403348 0.380921 -0.022791 0.048 Uiso 1 1 calc R . . . .
C30 C 0.4361(4) 0.3631(3) 0.0812(4) 0.0327(18) Uani 1 1 d . . . . .
H30 H 0.398610 0.339198 0.076558 0.039 Uiso 1 1 calc R . . . .
C31 C 0.4209(4) 0.2974(2) 0.2023(4) 0.0260(17) Uani 1 1 d . . . . .
C32 C 0.4573(4) 0.2652(2) 0.1697(4) 0.0296(17) Uani 1 1 d . . . . .
H32 H 0.507243 0.271364 0.159275 0.036 Uiso 1 1 calc R . . . .
C33 C 0.4207(5) 0.2245(2) 0.1528(4) 0.0345(19) Uani 1 1 d . . . . .
H33 H 0.444648 0.202303 0.130132 0.041 Uiso 1 1 calc R . . . .
C34 C 0.3492(5) 0.2165(2) 0.1690(4) 0.0352(19) Uani 1 1 d . . . . .
H34 H 0.322594 0.188631 0.157891 0.042 Uiso 1 1 calc R . . . .
C35 C 0.3165(4) 0.2497(2) 0.2016(4) 0.0313(18) Uani 1 1 d . . . . .
H35 H 0.267149 0.243441 0.213053 0.038 Uiso 1 1 calc R . . . .
C36 C 0.3380(5) 0.2836(3) 0.3986(5) 0.054(3) Uani 1 1 d . . . . .
H36 H 0.384479 0.300620 0.398248 0.065 Uiso 1 1 calc R . . . .
C37 C 0.3440(6) 0.2507(4) 0.4504(5) 0.062(3) Uani 1 1 d . . . . .
H37 H 0.393837 0.246199 0.485274 0.075 Uiso 1 1 calc R . . . .
C38 C 0.2789(5) 0.2248(3) 0.4513(5) 0.051(2) Uani 1 1 d . . . . .
H38 H 0.283183 0.201615 0.485319 0.061 Uiso 1 1 calc R . . . .
C39 C 0.2059(5) 0.2333(3) 0.4011(4) 0.0367(19) Uani 1 1 d . . . . .
H39 H 0.159034 0.216147 0.400029 0.044 Uiso 1 1 calc R . . . .
C40 C 0.2038(4) 0.2678(2) 0.3522(4) 0.0259(16) Uani 1 1 d . . . . .
C41 C 0.1082(4) 0.2497(2) 0.2095(4) 0.0215(15) Uani 1 1 d . . . . .
C42 C 0.1054(4) 0.2703(2) 0.1439(4) 0.0284(17) Uani 1 1 d . . . . .
H42 H 0.103739 0.301844 0.139820 0.034 Uiso 1 1 calc R . . . .
C43 C 0.1052(5) 0.2441(3) 0.0856(4) 0.038(2) Uani 1 1 d . . . . .
H43 H 0.102671 0.257856 0.041006 0.046 Uiso 1 1 calc R . . . .
C44 C 0.1086(5) 0.1983(3) 0.0911(5) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.109066 0.180614 0.050669 0.051 Uiso 1 1 calc R . . . .
C45 C 0.1112(5) 0.1780(2) 0.1559(4) 0.038(2) Uani 1 1 d . . . . .
H45 H 0.113343 0.146362 0.159730 0.045 Uiso 1 1 calc R . . . .
C46 C 0.1109(4) 0.2033(2) 0.2139(4) 0.0309(18) Uani 1 1 d . . . . .
H46 H 0.112425 0.189205 0.257960 0.037 Uiso 1 1 calc R . . . .
C47 C 0.0263(4) 0.2643(2) 0.3177(4) 0.0232(16) Uani 1 1 d . . . . .
C48 C -0.0381(4) 0.2423(2) 0.2709(4) 0.0275(17) Uani 1 1 d . . . . .
H48 H -0.034569 0.234620 0.224401 0.033 Uiso 1 1 calc R . . . .
C49 C -0.1070(4) 0.2316(3) 0.2918(5) 0.0361(19) Uani 1 1 d . . . . .
H49 H -0.150068 0.216146 0.260020 0.043 Uiso 1 1 calc R . . . .
C50 C -0.1128(5) 0.2433(3) 0.3580(5) 0.040(2) Uani 1 1 d . . . . .
H50 H -0.161021 0.237256 0.371520 0.048 Uiso 1 1 calc R . . . .
C51 C -0.0494(5) 0.2638(3) 0.4052(4) 0.039(2) Uani 1 1 d . . . . .
H51 H -0.052915 0.270560 0.452067 0.046 Uiso 1 1 calc R . . . .
C52 C 0.0200(4) 0.2749(2) 0.3852(4) 0.0321(18) Uani 1 1 d . . . . .
H52 H 0.063205 0.289780 0.417845 0.038 Uiso 1 1 calc R . . . .
C53 C 0.1241(4) 0.3390(2) 0.2757(4) 0.0185(14) Uani 1 1 d . . . . .
C54 C -0.0253(4) 0.3578(2) 0.1628(4) 0.0271(16) Uani 1 1 d . . . . .
C55 C -0.0861(4) 0.3264(2) 0.1592(4) 0.0318(18) Uani 1 1 d . . . . .
H55 H -0.100006 0.317602 0.201356 0.038 Uiso 1 1 calc R . . . .
C56 C -0.1261(5) 0.3080(3) 0.0946(5) 0.041(2) Uani 1 1 d . . . . .
H56 H -0.167495 0.286638 0.092205 0.049 Uiso 1 1 calc R . . . .
C57 C -0.1061(5) 0.3206(3) 0.0341(5) 0.052(3) Uani 1 1 d . . . . .
H57 H -0.132285 0.306864 -0.010001 0.063 Uiso 1 1 calc R . . . .
C58 C -0.0487(5) 0.3527(4) 0.0362(4) 0.052(2) Uani 1 1 d . . . . .
H58 H -0.037018 0.362269 -0.006562 0.062 Uiso 1 1 calc R . . . .
C59 C -0.0086(4) 0.3709(3) 0.1001(4) 0.037(2) Uani 1 1 d . . . . .
H59 H 0.031598 0.392965 0.101470 0.044 Uiso 1 1 calc R . . . .
C60 C -0.0157(4) 0.3836(2) 0.3101(4) 0.0230(15) Uani 1 1 d . . . . .
C61 C -0.0965(4) 0.3944(2) 0.2891(4) 0.0294(17) Uani 1 1 d . . . . .
H61 H -0.123069 0.397082 0.239766 0.035 Uiso 1 1 calc R . . . .
C62 C -0.1394(5) 0.4014(3) 0.3393(4) 0.037(2) Uani 1 1 d . . . . .
H62 H -0.195319 0.408505 0.324465 0.044 Uiso 1 1 calc R . . . .
C63 C -0.1009(5) 0.3981(2) 0.4102(4) 0.0333(18) Uani 1 1 d . . . . .
H63 H -0.130299 0.402522 0.444741 0.040 Uiso 1 1 calc R . . . .
C64 C -0.0195(5) 0.3884(2) 0.4321(4) 0.0347(19) Uani 1 1 d . . . . .
H64 H 0.006888 0.386754 0.481564 0.042 Uiso 1 1 calc R . . . .
C65 C 0.0234(4) 0.3812(2) 0.3830(4) 0.0277(17) Uani 1 1 d . . . . .
H65 H 0.079480 0.374603 0.398279 0.033 Uiso 1 1 calc R . . . .
C66 C 0.0813(4) 0.4274(2) 0.2305(4) 0.0276(17) Uani 1 1 d . . . . .
C67 C 0.0321(5) 0.4643(3) 0.2178(5) 0.043(2) Uani 1 1 d . . . . .
H67 H -0.023027 0.461450 0.217623 0.051 Uiso 1 1 calc R . . . .
C68 C 0.0616(6) 0.5052(3) 0.2053(6) 0.055(3) Uani 1 1 d . . . . .
H68 H 0.028279 0.531011 0.197717 0.066 Uiso 1 1 calc R . . . .
C69 C 0.1412(5) 0.5075(3) 0.2042(5) 0.047(2) Uani 1 1 d . . . . .
H69 H 0.164496 0.535202 0.196564 0.056 Uiso 1 1 calc R . . . .
C70 C 0.1868(5) 0.4690(3) 0.2145(5) 0.042(2) Uani 1 1 d . . . . .
H70 H 0.241209 0.470810 0.211863 0.051 Uiso 1 1 calc R . . . .
C71 C 0.8665(4) 0.5907(2) 0.1862(4) 0.0254(16) Uani 1 1 d . . . . .
C72 C 0.8526(5) 0.6097(3) 0.1184(4) 0.0355(19) Uani 1 1 d . . . . .
H72 H 0.800643 0.606233 0.086242 0.043 Uiso 1 1 calc R . . . .
C73 C 0.9097(5) 0.6332(2) 0.0955(4) 0.0360(19) Uani 1 1 d . . . . .
H73 H 0.897252 0.644730 0.048360 0.043 Uiso 1 1 calc R . . . .
C74 C 0.9866(5) 0.6402(3) 0.1419(4) 0.0365(19) Uani 1 1 d . . . . .
H74 H 1.026499 0.656452 0.126674 0.044 Uiso 1 1 calc R . . . .
C75 C 1.0028(4) 0.6234(2) 0.2092(4) 0.0313(18) Uani 1 1 d . . . . .
H75 H 1.054130 0.628377 0.241514 0.038 Uiso 1 1 calc R . . . .
C76 C 0.9445(4) 0.5987(2) 0.2311(4) 0.0312(18) Uani 1 1 d . . . . .
H76 H 0.957858 0.586782 0.278054 0.037 Uiso 1 1 calc R . . . .
C77 C 0.8246(4) 0.5526(2) 0.2962(4) 0.0307(18) Uani 1 1 d . . . . .
C78 C 0.8844(5) 0.5229(3) 0.3306(4) 0.038(2) Uani 1 1 d . . . . .
H78 H 0.908154 0.504430 0.301988 0.046 Uiso 1 1 calc R . . . .
C79 C 0.9113(5) 0.5184(3) 0.4037(5) 0.048(2) Uani 1 1 d . . . . .
H79 H 0.953032 0.497782 0.424071 0.058 Uiso 1 1 calc R . . . .
C80 C 0.8773(5) 0.5442(3) 0.4470(5) 0.047(2) Uani 1 1 d . . . . .
H80 H 0.894932 0.541463 0.497417 0.056 Uiso 1 1 calc R . . . .
C81 C 0.8173(6) 0.5738(3) 0.4156(5) 0.047(2) Uani 1 1 d . . . . .
H81 H 0.793374 0.591824 0.444570 0.056 Uiso 1 1 calc R . . . .
C82 C 0.7920(5) 0.5776(3) 0.3434(4) 0.0364(19) Uani 1 1 d . . . . .
H82 H 0.750016 0.598173 0.323621 0.044 Uiso 1 1 calc R . . . .
C83 C 0.7097(4) 0.5836(3) 0.1857(4) 0.0312(17) Uani 1 1 d . . . . .
C84 C 0.6994(5) 0.6302(3) 0.1857(4) 0.042(2) Uani 1 1 d . . . . .
H84 H 0.745860 0.648723 0.194569 0.050 Uiso 1 1 calc R . . . .
C85 C 0.6242(5) 0.6501(3) 0.1733(5) 0.048(2) Uani 1 1 d . . . . .
H85 H 0.620297 0.681671 0.174370 0.057 Uiso 1 1 calc R . . . .
C86 C 0.5556(5) 0.6248(3) 0.1594(4) 0.046(2) Uani 1 1 d . . . . .
H86 H 0.503964 0.638484 0.150666 0.055 Uiso 1 1 calc R . . . .
C87 C 0.5630(5) 0.5798(3) 0.1585(4) 0.044(2) Uani 1 1 d . . . . .
H87 H 0.515741 0.561860 0.149595 0.053 Uiso 1 1 calc R . . . .
C88 C 0.6369(4) 0.5593(3) 0.1700(4) 0.0319(18) Uani 1 1 d . . . . .
H88 H 0.638945 0.527689 0.167216 0.038 Uiso 1 1 calc R . . . .
C89 C 0.7956(4) 0.5108(2) 0.1692(4) 0.0315(18) Uani 1 1 d . . . . .
C90 C 0.7616(4) 0.4729(3) 0.1919(4) 0.0364(19) Uani 1 1 d . . . . .
H90 H 0.743957 0.475051 0.234169 0.044 Uiso 1 1 calc R . . . .
C91 C 0.7523(5) 0.4323(2) 0.1563(5) 0.039(2) Uani 1 1 d . . . . .
H91 H 0.726657 0.408087 0.173032 0.047 Uiso 1 1 calc R . . . .
C92 C 0.7805(5) 0.4271(3) 0.0964(5) 0.042(2) Uani 1 1 d . . . . .
H92 H 0.775869 0.399263 0.072357 0.050 Uiso 1 1 calc R . . . .
C93 C 0.8150(5) 0.4630(3) 0.0727(4) 0.045(2) Uani 1 1 d . . . . .
H93 H 0.834139 0.460157 0.031252 0.054 Uiso 1 1 calc R . . . .
C94 C 0.8225(5) 0.5032(3) 0.1082(5) 0.041(2) Uani 1 1 d . . . . .
H94 H 0.847371 0.527273 0.090232 0.050 Uiso 1 1 calc R . . . .
B1 B 0.7988(5) 0.5595(3) 0.2092(5) 0.032(2) Uani 1 1 d . . . . .
C95 C 0.7375(4) 0.3546(2) 0.6291(4) 0.0305(17) Uani 1 1 d . . . . .
C96 C 0.7537(5) 0.4003(3) 0.6362(4) 0.041(2) Uani 1 1 d . . . . .
H96 H 0.717915 0.418900 0.652975 0.050 Uiso 1 1 calc R . . . .
C97 C 0.8209(5) 0.4198(3) 0.6195(5) 0.047(2) Uani 1 1 d . . . . .
H97 H 0.829657 0.451056 0.624648 0.056 Uiso 1 1 calc R . . . .
C98 C 0.8735(5) 0.3935(3) 0.5958(5) 0.050(2) Uani 1 1 d . . . . .
H98 H 0.919673 0.406061 0.585059 0.060 Uiso 1 1 calc R . . . .
C99 C 0.8584(5) 0.3488(3) 0.5877(5) 0.050(2) Uani 1 1 d . . . . .
H99 H 0.894065 0.330314 0.570572 0.060 Uiso 1 1 calc R . . . .
C100 C 0.7914(5) 0.3298(3) 0.6043(4) 0.041(2) Uani 1 1 d . . . . .
H100 H 0.782885 0.298598 0.598047 0.049 Uiso 1 1 calc R . . . .
C101 C 0.5818(4) 0.3661(2) 0.6334(4) 0.0297(17) Uani 1 1 d . . . . .
C102 C 0.5298(5) 0.3747(2) 0.6765(4) 0.0317(18) Uani 1 1 d . . . . .
H102 H 0.542946 0.362601 0.723272 0.038 Uiso 1 1 calc R . . . .
C103 C 0.4599(5) 0.4001(3) 0.6544(4) 0.0357(19) Uani 1 1 d . . . . .
H103 H 0.426590 0.404654 0.685748 0.043 Uiso 1 1 calc R . . . .
C104 C 0.4391(5) 0.4183(3) 0.5883(5) 0.047(2) Uani 1 1 d . . . . .
H104 H 0.391407 0.435753 0.572983 0.056 Uiso 1 1 calc R . . . .
C105 C 0.4893(6) 0.4110(3) 0.5430(5) 0.060(3) Uani 1 1 d . . . . .
H105 H 0.476002 0.423540 0.496408 0.072 Uiso 1 1 calc R . . . .
C106 C 0.5585(5) 0.3854(3) 0.5667(5) 0.052(2) Uani 1 1 d . . . . .
H106 H 0.591670 0.380868 0.535199 0.062 Uiso 1 1 calc R . . . .
C107 C 0.6882(4) 0.3289(2) 0.7443(4) 0.0303(18) Uani 1 1 d . . . . .
C108 C 0.7497(4) 0.3542(3) 0.7881(4) 0.0338(18) Uani 1 1 d . . . . .
H108 H 0.783410 0.371502 0.766749 0.041 Uiso 1 1 calc R . . . .
C109 C 0.7635(5) 0.3551(3) 0.8608(4) 0.042(2) Uani 1 1 d . . . . .
H109 H 0.806508 0.372638 0.888691 0.050 Uiso 1 1 calc R . . . .
C110 C 0.7159(5) 0.3311(3) 0.8938(5) 0.043(2) Uani 1 1 d . . . . .
H110 H 0.723548 0.333249 0.943875 0.052 Uiso 1 1 calc R . . . .
C111 C 0.6569(5) 0.3039(3) 0.8533(5) 0.043(2) Uani 1 1 d . . . . .
H111 H 0.624943 0.286020 0.875535 0.051 Uiso 1 1 calc R . . . .
C112 C 0.6444(5) 0.3027(3) 0.7804(4) 0.0362(19) Uani 1 1 d . . . . .
H112 H 0.604107 0.283173 0.753394 0.043 Uiso 1 1 calc R . . . .
C113 C 0.6399(4) 0.2840(3) 0.6190(4) 0.0314(18) Uani 1 1 d . . . . .
C114 C 0.6849(5) 0.2460(3) 0.6460(5) 0.040(2) Uani 1 1 d . . . . .
H114 H 0.724926 0.248406 0.690139 0.048 Uiso 1 1 calc R . . . .
C115 C 0.6743(6) 0.2048(3) 0.6117(5) 0.045(2) Uani 1 1 d . . . . .
H115 H 0.708727 0.180534 0.631385 0.054 Uiso 1 1 calc R . . . .
C116 C 0.6151(6) 0.1990(3) 0.5503(5) 0.052(3) Uani 1 1 d . . . . .
H116 H 0.607070 0.170773 0.527308 0.062 Uiso 1 1 calc R . . . .
C117 C 0.5675(6) 0.2343(4) 0.5224(5) 0.057(3) Uani 1 1 d . . . . .
H117 H 0.526376 0.230911 0.479102 0.069 Uiso 1 1 calc R . . . .
C118 C 0.5789(5) 0.2758(3) 0.5572(4) 0.044(2) Uani 1 1 d . . . . .
H118 H 0.543209 0.299428 0.537464 0.052 Uiso 1 1 calc R . . . .
B2 B 0.6617(5) 0.3332(3) 0.6565(5) 0.030(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Br1 2.8538(9) . ?
Ce1 N1 2.671(6) . ?
Ce1 N2 2.694(6) . ?
Ce1 N3 2.734(6) . ?
Ce1 N4 2.744(6) . ?
Ce1 C18 2.573(6) . ?
Ce1 C53 2.597(6) . ?
P1 C5 1.830(7) . ?
P1 C6 1.817(7) . ?
P1 C12 1.822(7) . ?
P1 C18 1.684(7) . ?
P2 C18 1.687(7) . ?
P2 C19 1.819(7) . ?
P2 C25 1.809(7) . ?
P2 C31 1.814(7) . ?
P3 C40 1.831(7) . ?
P3 C41 1.812(7) . ?
P3 C47 1.818(7) . ?
P3 C53 1.674(6) . ?
P4 C53 1.691(6) . ?
P4 C54 1.809(7) . ?
P4 C60 1.822(7) . ?
P4 C66 1.805(7) . ?
N1 C1 1.337(9) . ?
N1 C5 1.364(9) . ?
N2 C31 1.363(9) . ?
N2 C35 1.344(9) . ?
N3 C36 1.336(10) . ?
N3 C40 1.341(9) . ?
N4 C66 1.349(9) . ?
N4 C70 1.330(9) . ?
C1 C2 1.358(11) . ?
C2 C3 1.375(11) . ?
C3 C4 1.378(10) . ?
C4 C5 1.374(10) . ?
C6 C7 1.386(10) . ?
C6 C11 1.411(9) . ?
C7 C8 1.384(10) . ?
C8 C9 1.369(11) . ?
C9 C10 1.388(11) . ?
C10 C11 1.379(10) . ?
C12 C13 1.374(10) . ?
C12 C17 1.379(10) . ?
C13 C14 1.370(10) . ?
C14 C15 1.375(11) . ?
C15 C16 1.395(11) . ?
C16 C17 1.380(10) . ?
C19 C20 1.383(10) . ?
C19 C24 1.390(9) . ?
C20 C21 1.380(10) . ?
C21 C22 1.376(11) . ?
C22 C23 1.368(11) . ?
C23 C24 1.386(10) . ?
C25 C26 1.415(9) . ?
C25 C30 1.396(10) . ?
C26 C27 1.369(10) . ?
C27 C28 1.375(11) . ?
C28 C29 1.381(11) . ?
C29 C30 1.375(11) . ?
C31 C32 1.389(10) . ?
C32 C33 1.371(10) . ?
C33 C34 1.368(11) . ?
C34 C35 1.376(10) . ?
C36 C37 1.392(13) . ?
C37 C38 1.365(13) . ?
C38 C39 1.393(11) . ?
C39 C40 1.398(10) . ?
C41 C42 1.405(10) . ?
C41 C46 1.394(9) . ?
C42 C43 1.377(10) . ?
C43 C44 1.379(11) . ?
C44 C45 1.389(11) . ?
C45 C46 1.362(10) . ?
C47 C48 1.397(10) . ?
C47 C52 1.381(10) . ?
C48 C49 1.387(10) . ?
C49 C50 1.364(11) . ?
C50 C51 1.370(11) . ?
C51 C52 1.389(10) . ?
C54 C55 1.395(10) . ?
C54 C59 1.381(10) . ?
C55 C56 1.376(10) . ?
C56 C57 1.361(13) . ?
C57 C58 1.372(13) . ?
C58 C59 1.365(11) . ?
C60 C61 1.378(9) . ?
C60 C65 1.400(10) . ?
C61 C62 1.386(10) . ?
C62 C63 1.367(11) . ?
C63 C64 1.379(11) . ?
C64 C65 1.369(10) . ?
C66 C67 1.374(10) . ?
C67 C68 1.374(11) . ?
C68 C69 1.374(12) . ?
C69 C70 1.380(11) . ?
C71 C72 1.398(10) . ?
C71 C76 1.411(10) . ?
C71 B1 1.645(11) . ?
C72 C73 1.373(11) . ?
C73 C74 1.403(11) . ?
C74 C75 1.360(11) . ?
C75 C76 1.400(10) . ?
C77 C78 1.392(11) . ?
C77 C82 1.407(11) . ?
C77 B1 1.644(12) . ?
C78 C79 1.378(12) . ?
C79 C80 1.381(13) . ?
C80 C81 1.374(12) . ?
C81 C82 1.360(11) . ?
C83 C84 1.409(10) . ?
C83 C88 1.410(10) . ?
C83 B1 1.643(11) . ?
C84 C85 1.384(11) . ?
C85 C86 1.366(12) . ?
C86 C87 1.358(12) . ?
C87 C88 1.373(11) . ?
C89 C90 1.402(11) . ?
C89 C94 1.401(11) . ?
C89 B1 1.647(11) . ?
C90 C91 1.388(11) . ?
C91 C92 1.382(12) . ?
C92 C93 1.367(12) . ?
C93 C94 1.380(11) . ?
C95 C96 1.398(11) . ?
C95 C100 1.370(11) . ?
C95 B2 1.659(11) . ?
C96 C97 1.406(11) . ?
C97 C98 1.369(12) . ?
C98 C99 1.366(12) . ?
C99 C100 1.394(11) . ?
C101 C102 1.401(10) . ?
C101 C106 1.379(11) . ?
C101 B2 1.653(11) . ?
C102 C103 1.389(10) . ?
C103 C104 1.354(11) . ?
C104 C105 1.405(12) . ?
C105 C106 1.388(11) . ?
C107 C108 1.394(10) . ?
C107 C112 1.399(10) . ?
C107 B2 1.651(11) . ?
C108 C109 1.371(10) . ?
C109 C110 1.368(12) . ?
C110 C111 1.375(12) . ?
C111 C112 1.377(11) . ?
C113 C114 1.399(11) . ?
C113 C118 1.391(11) . ?
C113 B2 1.645(12) . ?
C114 C115 1.392(11) . ?
C115 C116 1.359(13) . ?
C116 C117 1.359(13) . ?
C117 C118 1.404(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ce1 Br1 130.82(13) . . ?
N1 Ce1 N2 128.35(17) . . ?
N1 Ce1 N3 93.87(19) . . ?
N1 Ce1 N4 67.49(18) . . ?
N2 Ce1 Br1 77.85(13) . . ?
N2 Ce1 N3 72.41(19) . . ?
N2 Ce1 N4 157.84(19) . . ?
N3 Ce1 Br1 135.31(14) . . ?
N3 Ce1 N4 125.98(17) . . ?
N4 Ce1 Br1 80.01(13) . . ?
C18 Ce1 Br1 94.45(16) . . ?
C18 Ce1 N1 67.42(19) . . ?
C18 Ce1 N2 68.58(19) . . ?
C18 Ce1 N3 104.52(19) . . ?
C18 Ce1 N4 112.46(18) . . ?
C18 Ce1 C53 162.7(2) . . ?
C53 Ce1 Br1 102.49(15) . . ?
C53 Ce1 N1 98.20(19) . . ?
C53 Ce1 N2 118.27(18) . . ?
C53 Ce1 N3 65.55(18) . . ?
C53 Ce1 N4 67.74(18) . . ?
C6 P1 C5 102.9(3) . . ?
C6 P1 C12 105.9(3) . . ?
C12 P1 C5 105.4(3) . . ?
C18 P1 C5 105.5(3) . . ?
C18 P1 C6 116.8(3) . . ?
C18 P1 C12 118.6(3) . . ?
C18 P2 C19 115.7(3) . . ?
C18 P2 C25 116.3(3) . . ?
C18 P2 C31 107.6(3) . . ?
C25 P2 C19 107.8(3) . . ?
C25 P2 C31 105.0(3) . . ?
C31 P2 C19 103.1(3) . . ?
C41 P3 C40 104.3(3) . . ?
C41 P3 C47 103.9(3) . . ?
C47 P3 C40 107.6(3) . . ?
C53 P3 C40 103.3(3) . . ?
C53 P3 C41 115.6(3) . . ?
C53 P3 C47 120.9(3) . . ?
C53 P4 C54 115.3(3) . . ?
C53 P4 C60 115.7(3) . . ?
C53 P4 C66 107.9(3) . . ?
C54 P4 C60 107.6(3) . . ?
C66 P4 C54 104.4(3) . . ?
C66 P4 C60 104.9(3) . . ?
C1 N1 Ce1 120.0(5) . . ?
C1 N1 C5 116.1(6) . . ?
C5 N1 Ce1 123.5(5) . . ?
C31 N2 Ce1 121.9(4) . . ?
C35 N2 Ce1 120.7(4) . . ?
C35 N2 C31 115.6(6) . . ?
C36 N3 Ce1 120.1(5) . . ?
C36 N3 C40 117.7(7) . . ?
C40 N3 Ce1 122.2(4) . . ?
C66 N4 Ce1 123.9(4) . . ?
C70 N4 Ce1 118.7(5) . . ?
C70 N4 C66 117.4(6) . . ?
N1 C1 C2 124.6(8) . . ?
C1 C2 C3 118.2(7) . . ?
C2 C3 C4 119.8(7) . . ?
C5 C4 C3 118.3(7) . . ?
N1 C5 P1 114.0(5) . . ?
N1 C5 C4 123.0(7) . . ?
C4 C5 P1 123.0(6) . . ?
C7 C6 P1 119.8(5) . . ?
C7 C6 C11 118.6(6) . . ?
C11 C6 P1 121.5(6) . . ?
C8 C7 C6 120.7(7) . . ?
C9 C8 C7 119.6(8) . . ?
C8 C9 C10 121.7(7) . . ?
C11 C10 C9 118.7(7) . . ?
C10 C11 C6 120.8(7) . . ?
C13 C12 P1 123.0(6) . . ?
C13 C12 C17 119.0(7) . . ?
C17 C12 P1 117.7(5) . . ?
C14 C13 C12 120.7(8) . . ?
C13 C14 C15 120.1(8) . . ?
C14 C15 C16 120.2(7) . . ?
C17 C16 C15 118.4(7) . . ?
C12 C17 C16 121.5(7) . . ?
P1 C18 Ce1 115.3(3) . . ?
P1 C18 P2 120.4(4) . . ?
P2 C18 Ce1 120.2(3) . . ?
C20 C19 P2 118.6(5) . . ?
C20 C19 C24 118.7(6) . . ?
C24 C19 P2 122.7(5) . . ?
C21 C20 C19 120.5(7) . . ?
C22 C21 C20 120.6(8) . . ?
C23 C22 C21 119.2(7) . . ?
C22 C23 C24 121.0(7) . . ?
C23 C24 C19 119.9(7) . . ?
C26 C25 P2 119.6(5) . . ?
C30 C25 P2 120.9(5) . . ?
C30 C25 C26 118.2(7) . . ?
C27 C26 C25 121.0(7) . . ?
C26 C27 C28 119.6(7) . . ?
C27 C28 C29 120.5(8) . . ?
C30 C29 C28 120.6(8) . . ?
C29 C30 C25 120.0(7) . . ?
N2 C31 P2 116.9(5) . . ?
N2 C31 C32 122.5(6) . . ?
C32 C31 P2 120.5(6) . . ?
C33 C32 C31 119.6(7) . . ?
C34 C33 C32 118.9(7) . . ?
C33 C34 C35 118.7(7) . . ?
N2 C35 C34 124.7(7) . . ?
N3 C36 C37 122.0(9) . . ?
C38 C37 C36 120.4(8) . . ?
C37 C38 C39 118.5(8) . . ?
C38 C39 C40 117.8(7) . . ?
N3 C40 P3 114.1(5) . . ?
N3 C40 C39 123.5(6) . . ?
C39 C40 P3 122.4(6) . . ?
C42 C41 P3 119.1(5) . . ?
C46 C41 P3 121.9(6) . . ?
C46 C41 C42 119.0(7) . . ?
C43 C42 C41 119.3(7) . . ?
C42 C43 C44 120.8(8) . . ?
C43 C44 C45 119.9(7) . . ?
C46 C45 C44 120.0(7) . . ?
C45 C46 C41 120.9(7) . . ?
C48 C47 P3 120.1(6) . . ?
C52 C47 P3 120.7(5) . . ?
C52 C47 C48 118.8(7) . . ?
C49 C48 C47 120.5(7) . . ?
C50 C49 C48 119.9(8) . . ?
C49 C50 C51 120.3(7) . . ?
C50 C51 C52 120.6(8) . . ?
C47 C52 C51 120.0(7) . . ?
P3 C53 Ce1 113.3(3) . . ?
P3 C53 P4 120.6(4) . . ?
P4 C53 Ce1 120.6(3) . . ?
C55 C54 P4 121.4(6) . . ?
C59 C54 P4 119.0(6) . . ?
C59 C54 C55 118.4(7) . . ?
C56 C55 C54 120.1(8) . . ?
C57 C56 C55 120.0(8) . . ?
C56 C57 C58 120.8(8) . . ?
C59 C58 C57 119.6(8) . . ?
C58 C59 C54 121.0(8) . . ?
C61 C60 P4 122.8(5) . . ?
C61 C60 C65 119.3(7) . . ?
C65 C60 P4 117.9(5) . . ?
C60 C61 C62 120.5(7) . . ?
C63 C62 C61 119.6(7) . . ?
C62 C63 C64 120.5(7) . . ?
C65 C64 C63 120.5(7) . . ?
C64 C65 C60 119.6(7) . . ?
N4 C66 P4 116.8(5) . . ?
N4 C66 C67 121.5(7) . . ?
C67 C66 P4 121.7(6) . . ?
C66 C67 C68 120.9(7) . . ?
C67 C68 C69 117.5(8) . . ?
C68 C69 C70 119.0(8) . . ?
N4 C70 C69 123.6(7) . . ?
C72 C71 C76 114.3(7) . . ?
C72 C71 B1 122.2(6) . . ?
C76 C71 B1 123.4(7) . . ?
C73 C72 C71 123.7(7) . . ?
C72 C73 C74 120.0(7) . . ?
C75 C74 C73 118.7(7) . . ?
C74 C75 C76 120.6(7) . . ?
C75 C76 C71 122.6(7) . . ?
C78 C77 C82 113.4(7) . . ?
C78 C77 B1 122.5(7) . . ?
C82 C77 B1 123.9(7) . . ?
C79 C78 C77 124.1(8) . . ?
C78 C79 C80 119.5(9) . . ?
C81 C80 C79 118.6(8) . . ?
C82 C81 C80 120.7(9) . . ?
C81 C82 C77 123.6(8) . . ?
C84 C83 C88 114.0(7) . . ?
C84 C83 B1 123.0(7) . . ?
C88 C83 B1 122.7(7) . . ?
C85 C84 C83 122.6(8) . . ?
C86 C85 C84 120.8(8) . . ?
C87 C86 C85 118.3(8) . . ?
C86 C87 C88 121.9(8) . . ?
C87 C88 C83 122.2(8) . . ?
C90 C89 B1 122.3(7) . . ?
C94 C89 C90 113.1(7) . . ?
C94 C89 B1 124.5(7) . . ?
C91 C90 C89 123.8(8) . . ?
C92 C91 C90 119.9(8) . . ?
C93 C92 C91 118.5(8) . . ?
C92 C93 C94 120.7(8) . . ?
C93 C94 C89 123.9(8) . . ?
C71 B1 C89 108.2(6) . . ?
C77 B1 C71 109.5(6) . . ?
C77 B1 C89 110.0(6) . . ?
C83 B1 C71 110.3(6) . . ?
C83 B1 C77 108.6(6) . . ?
C83 B1 C89 110.2(6) . . ?
C96 C95 B2 119.9(7) . . ?
C100 C95 C96 115.5(7) . . ?
C100 C95 B2 124.4(7) . . ?
C95 C96 C97 122.7(8) . . ?
C98 C97 C96 119.5(8) . . ?
C99 C98 C97 118.8(8) . . ?
C98 C99 C100 121.2(8) . . ?
C95 C100 C99 122.4(8) . . ?
C102 C101 B2 124.3(6) . . ?
C106 C101 C102 114.4(7) . . ?
C106 C101 B2 121.2(7) . . ?
C103 C102 C101 123.5(7) . . ?
C104 C103 C102 120.3(8) . . ?
C103 C104 C105 118.7(8) . . ?
C106 C105 C104 119.5(8) . . ?
C101 C106 C105 123.7(8) . . ?
C108 C107 C112 114.9(7) . . ?
C108 C107 B2 123.1(7) . . ?
C112 C107 B2 121.7(7) . . ?
C109 C108 C107 122.5(8) . . ?
C110 C109 C108 120.7(8) . . ?
C109 C110 C111 119.0(8) . . ?
C110 C111 C112 119.8(8) . . ?
C111 C112 C107 122.9(8) . . ?
C114 C113 B2 121.8(7) . . ?
C118 C113 C114 113.2(8) . . ?
C118 C113 B2 125.0(7) . . ?
C115 C114 C113 123.7(8) . . ?
C116 C115 C114 120.3(9) . . ?
C115 C116 C117 118.9(9) . . ?
C116 C117 C118 120.3(9) . . ?
C113 C118 C117 123.4(9) . . ?
C101 B2 C95 110.5(6) . . ?
C107 B2 C95 109.7(6) . . ?
C107 B2 C101 108.0(6) . . ?
C113 B2 C95 108.1(6) . . ?
C113 B2 C101 109.8(6) . . ?
C113 B2 C107 110.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 N1 C1 C2 -170.8(6) . . . . ?
Ce1 N1 C5 P1 -5.4(7) . . . . ?
Ce1 N1 C5 C4 171.1(5) . . . . ?
Ce1 N2 C31 P2 18.0(7) . . . . ?
Ce1 N2 C31 C32 -164.5(5) . . . . ?
Ce1 N2 C35 C34 164.3(6) . . . . ?
Ce1 N3 C36 C37 179.3(8) . . . . ?
Ce1 N3 C40 P3 -2.0(7) . . . . ?
Ce1 N3 C40 C39 178.6(6) . . . . ?
Ce1 N4 C66 P4 -2.5(8) . . . . ?
Ce1 N4 C66 C67 -179.4(6) . . . . ?
Ce1 N4 C70 C69 -178.0(7) . . . . ?
P1 C6 C7 C8 177.1(6) . . . . ?
P1 C6 C11 C10 -176.5(6) . . . . ?
P1 C12 C13 C14 -174.3(6) . . . . ?
P1 C12 C17 C16 172.6(5) . . . . ?
P2 C19 C20 C21 -177.5(6) . . . . ?
P2 C19 C24 C23 178.3(6) . . . . ?
P2 C25 C26 C27 -168.1(6) . . . . ?
P2 C25 C30 C29 166.3(6) . . . . ?
P2 C31 C32 C33 177.5(6) . . . . ?
P3 C41 C42 C43 178.7(6) . . . . ?
P3 C41 C46 C45 -178.1(6) . . . . ?
P3 C47 C48 C49 -172.3(5) . . . . ?
P3 C47 C52 C51 172.4(6) . . . . ?
P4 C54 C55 C56 -165.6(6) . . . . ?
P4 C54 C59 C58 166.2(6) . . . . ?
P4 C60 C61 C62 179.2(6) . . . . ?
P4 C60 C65 C64 -179.5(6) . . . . ?
P4 C66 C67 C68 -180.0(7) . . . . ?
N1 C1 C2 C3 -1.3(12) . . . . ?
N2 C31 C32 C33 0.1(11) . . . . ?
N3 C36 C37 C38 1.7(16) . . . . ?
N4 C66 C67 C68 -3.3(13) . . . . ?
C1 N1 C5 P1 -178.0(5) . . . . ?
C1 N1 C5 C4 -1.6(10) . . . . ?
C1 C2 C3 C4 -0.1(12) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C3 C4 C5 P1 176.5(5) . . . . ?
C3 C4 C5 N1 0.4(11) . . . . ?
C5 P1 C6 C7 -123.8(6) . . . . ?
C5 P1 C6 C11 51.4(6) . . . . ?
C5 P1 C12 C13 -118.3(6) . . . . ?
C5 P1 C12 C17 68.8(6) . . . . ?
C5 P1 C18 Ce1 40.6(4) . . . . ?
C5 P1 C18 P2 -162.1(4) . . . . ?
C5 N1 C1 C2 2.1(11) . . . . ?
C6 P1 C5 N1 100.7(5) . . . . ?
C6 P1 C5 C4 -75.7(6) . . . . ?
C6 P1 C12 C13 -9.8(7) . . . . ?
C6 P1 C12 C17 177.4(5) . . . . ?
C6 P1 C18 Ce1 -72.9(4) . . . . ?
C6 P1 C18 P2 84.4(5) . . . . ?
C6 C7 C8 C9 -0.9(12) . . . . ?
C7 C6 C11 C10 -1.2(10) . . . . ?
C7 C8 C9 C10 -0.7(13) . . . . ?
C8 C9 C10 C11 1.2(12) . . . . ?
C9 C10 C11 C6 -0.3(11) . . . . ?
C11 C6 C7 C8 1.8(11) . . . . ?
C12 P1 C5 N1 -148.5(5) . . . . ?
C12 P1 C5 C4 35.0(7) . . . . ?
C12 P1 C6 C7 125.8(6) . . . . ?
C12 P1 C6 C11 -58.9(6) . . . . ?
C12 P1 C18 Ce1 158.3(3) . . . . ?
C12 P1 C18 P2 -44.4(6) . . . . ?
C12 C13 C14 C15 3.0(11) . . . . ?
C13 C12 C17 C16 -0.5(10) . . . . ?
C13 C14 C15 C16 -2.5(11) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C15 C16 C17 C12 1.0(11) . . . . ?
C17 C12 C13 C14 -1.5(11) . . . . ?
C18 P1 C5 N1 -22.2(6) . . . . ?
C18 P1 C5 C4 161.3(6) . . . . ?
C18 P1 C6 C7 -8.8(7) . . . . ?
C18 P1 C6 C11 166.5(5) . . . . ?
C18 P1 C12 C13 123.9(6) . . . . ?
C18 P1 C12 C17 -49.0(7) . . . . ?
C18 P2 C19 C20 38.3(7) . . . . ?
C18 P2 C19 C24 -142.0(6) . . . . ?
C18 P2 C25 C26 77.6(6) . . . . ?
C18 P2 C25 C30 -89.2(6) . . . . ?
C18 P2 C31 N2 -1.8(6) . . . . ?
C18 P2 C31 C32 -179.4(6) . . . . ?
C19 P2 C18 Ce1 -130.2(4) . . . . ?
C19 P2 C18 P1 73.7(5) . . . . ?
C19 P2 C25 C26 -54.2(6) . . . . ?
C19 P2 C25 C30 139.0(6) . . . . ?
C19 P2 C31 N2 120.9(5) . . . . ?
C19 P2 C31 C32 -56.6(7) . . . . ?
C19 C20 C21 C22 -1.6(11) . . . . ?
C20 C19 C24 C23 -2.0(10) . . . . ?
C20 C21 C22 C23 -0.5(12) . . . . ?
C21 C22 C23 C24 1.3(12) . . . . ?
C22 C23 C24 C19 0.0(11) . . . . ?
C24 C19 C20 C21 2.8(11) . . . . ?
C25 P2 C18 Ce1 101.9(4) . . . . ?
C25 P2 C18 P1 -54.3(5) . . . . ?
C25 P2 C19 C20 170.4(5) . . . . ?
C25 P2 C19 C24 -9.9(7) . . . . ?
C25 P2 C31 N2 -126.3(5) . . . . ?
C25 P2 C31 C32 56.1(6) . . . . ?
C25 C26 C27 C28 1.4(12) . . . . ?
C26 C25 C30 C29 -0.7(11) . . . . ?
C26 C27 C28 C29 -0.2(13) . . . . ?
C27 C28 C29 C30 -1.5(13) . . . . ?
C28 C29 C30 C25 1.9(12) . . . . ?
C30 C25 C26 C27 -1.0(11) . . . . ?
C31 P2 C18 Ce1 -15.5(5) . . . . ?
C31 P2 C18 P1 -171.7(4) . . . . ?
C31 P2 C19 C20 -78.9(6) . . . . ?
C31 P2 C19 C24 100.7(6) . . . . ?
C31 P2 C25 C26 -163.6(5) . . . . ?
C31 P2 C25 C30 29.6(6) . . . . ?
C31 N2 C35 C34 -1.1(11) . . . . ?
C31 C32 C33 C34 -0.5(12) . . . . ?
C32 C33 C34 C35 0.1(12) . . . . ?
C33 C34 C35 N2 0.7(12) . . . . ?
C35 N2 C31 P2 -176.8(5) . . . . ?
C35 N2 C31 C32 0.7(10) . . . . ?
C36 N3 C40 P3 176.1(6) . . . . ?
C36 N3 C40 C39 -3.4(12) . . . . ?
C36 C37 C38 C39 -2.4(16) . . . . ?
C37 C38 C39 C40 0.3(13) . . . . ?
C38 C39 C40 P3 -176.8(6) . . . . ?
C38 C39 C40 N3 2.7(12) . . . . ?
C40 P3 C41 C42 -121.8(6) . . . . ?
C40 P3 C41 C46 56.7(6) . . . . ?
C40 P3 C47 C48 -133.6(5) . . . . ?
C40 P3 C47 C52 53.9(6) . . . . ?
C40 P3 C53 Ce1 50.3(4) . . . . ?
C40 P3 C53 P4 -155.6(4) . . . . ?
C40 N3 C36 C37 1.2(14) . . . . ?
C41 P3 C40 N3 90.9(6) . . . . ?
C41 P3 C40 C39 -89.7(7) . . . . ?
C41 P3 C47 C48 -23.4(6) . . . . ?
C41 P3 C47 C52 164.1(6) . . . . ?
C41 P3 C53 Ce1 -62.9(4) . . . . ?
C41 P3 C53 P4 91.1(5) . . . . ?
C41 C42 C43 C44 -0.7(12) . . . . ?
C42 C41 C46 C45 0.4(11) . . . . ?
C42 C43 C44 C45 0.8(13) . . . . ?
C43 C44 C45 C46 -0.3(13) . . . . ?
C44 C45 C46 C41 -0.3(12) . . . . ?
C46 C41 C42 C43 0.1(10) . . . . ?
C47 P3 C40 N3 -159.2(5) . . . . ?
C47 P3 C40 C39 20.2(7) . . . . ?
C47 P3 C41 C42 125.6(5) . . . . ?
C47 P3 C41 C46 -55.9(6) . . . . ?
C47 P3 C53 Ce1 170.5(3) . . . . ?
C47 P3 C53 P4 -35.4(6) . . . . ?
C47 C48 C49 C50 1.2(11) . . . . ?
C48 C47 C52 C51 -0.2(10) . . . . ?
C48 C49 C50 C51 -3.0(11) . . . . ?
C49 C50 C51 C52 3.1(12) . . . . ?
C50 C51 C52 C47 -1.5(11) . . . . ?
C52 C47 C48 C49 0.3(10) . . . . ?
C53 P3 C40 N3 -30.3(6) . . . . ?
C53 P3 C40 C39 149.1(6) . . . . ?
C53 P3 C41 C42 -9.2(6) . . . . ?
C53 P3 C41 C46 169.3(5) . . . . ?
C53 P3 C47 C48 108.3(6) . . . . ?
C53 P3 C47 C52 -64.1(7) . . . . ?
C53 P4 C54 C55 83.8(6) . . . . ?
C53 P4 C54 C59 -83.9(6) . . . . ?
C53 P4 C60 C61 -153.1(6) . . . . ?
C53 P4 C60 C65 28.3(7) . . . . ?
C53 P4 C66 N4 14.0(7) . . . . ?
C53 P4 C66 C67 -169.2(7) . . . . ?
C54 P4 C53 Ce1 96.0(4) . . . . ?
C54 P4 C53 P3 -56.2(5) . . . . ?
C54 P4 C60 C61 -22.5(7) . . . . ?
C54 P4 C60 C65 158.8(5) . . . . ?
C54 P4 C66 N4 -109.1(6) . . . . ?
C54 P4 C66 C67 67.7(8) . . . . ?
C54 C55 C56 C57 0.1(11) . . . . ?
C55 C54 C59 C58 -1.8(11) . . . . ?
C55 C56 C57 C58 -2.7(12) . . . . ?
C56 C57 C58 C59 3.0(13) . . . . ?
C57 C58 C59 C54 -0.7(12) . . . . ?
C59 C54 C55 C56 2.1(10) . . . . ?
C60 P4 C53 Ce1 -137.3(3) . . . . ?
C60 P4 C53 P3 70.6(5) . . . . ?
C60 P4 C54 C55 -47.0(7) . . . . ?
C60 P4 C54 C59 145.4(6) . . . . ?
C60 P4 C66 N4 137.9(6) . . . . ?
C60 P4 C66 C67 -45.3(8) . . . . ?
C60 C61 C62 C63 0.8(11) . . . . ?
C61 C60 C65 C64 1.8(11) . . . . ?
C61 C62 C63 C64 0.8(11) . . . . ?
C62 C63 C64 C65 -1.2(11) . . . . ?
C63 C64 C65 C60 -0.2(11) . . . . ?
C65 C60 C61 C62 -2.2(11) . . . . ?
C66 P4 C53 Ce1 -20.2(5) . . . . ?
C66 P4 C53 P3 -172.4(4) . . . . ?
C66 P4 C54 C55 -158.0(6) . . . . ?
C66 P4 C54 C59 34.3(7) . . . . ?
C66 P4 C60 C61 88.2(6) . . . . ?
C66 P4 C60 C65 -90.4(6) . . . . ?
C66 N4 C70 C69 0.7(13) . . . . ?
C66 C67 C68 C69 1.6(15) . . . . ?
C67 C68 C69 C70 1.0(15) . . . . ?
C68 C69 C70 N4 -2.3(15) . . . . ?
C70 N4 C66 P4 178.9(6) . . . . ?
C70 N4 C66 C67 2.0(12) . . . . ?
C71 C72 C73 C74 -1.7(12) . . . . ?
C72 C71 C76 C75 -0.4(10) . . . . ?
C72 C71 B1 C77 -166.4(7) . . . . ?
C72 C71 B1 C83 -46.9(9) . . . . ?
C72 C71 B1 C89 73.7(9) . . . . ?
C72 C73 C74 C75 0.0(11) . . . . ?
C73 C74 C75 C76 1.4(11) . . . . ?
C74 C75 C76 C71 -1.2(11) . . . . ?
C76 C71 C72 C73 1.8(11) . . . . ?
C76 C71 B1 C77 16.9(10) . . . . ?
C76 C71 B1 C83 136.4(7) . . . . ?
C76 C71 B1 C89 -102.9(8) . . . . ?
C77 C78 C79 C80 1.0(12) . . . . ?
C78 C77 C82 C81 1.3(11) . . . . ?
C78 C77 B1 C71 -77.7(8) . . . . ?
C78 C77 B1 C83 161.8(7) . . . . ?
C78 C77 B1 C89 41.1(9) . . . . ?
C78 C79 C80 C81 -0.3(12) . . . . ?
C79 C80 C81 C82 0.2(12) . . . . ?
C80 C81 C82 C77 -0.7(12) . . . . ?
C82 C77 C78 C79 -1.4(11) . . . . ?
C82 C77 B1 C71 98.9(8) . . . . ?
C82 C77 B1 C83 -21.7(9) . . . . ?
C82 C77 B1 C89 -142.4(7) . . . . ?
C83 C84 C85 C86 -0.8(13) . . . . ?
C84 C83 C88 C87 -2.3(11) . . . . ?
C84 C83 B1 C71 -33.7(10) . . . . ?
C84 C83 B1 C77 86.4(9) . . . . ?
C84 C83 B1 C89 -153.1(7) . . . . ?
C84 C85 C86 C87 0.3(13) . . . . ?
C85 C86 C87 C88 -0.9(13) . . . . ?
C86 C87 C88 C83 2.1(13) . . . . ?
C88 C83 C84 C85 1.7(12) . . . . ?
C88 C83 B1 C71 152.3(7) . . . . ?
C88 C83 B1 C77 -87.7(8) . . . . ?
C88 C83 B1 C89 32.8(10) . . . . ?
C89 C90 C91 C92 2.8(12) . . . . ?
C90 C89 C94 C93 1.4(12) . . . . ?
C90 C89 B1 C71 162.0(7) . . . . ?
C90 C89 B1 C77 42.4(9) . . . . ?
C90 C89 B1 C83 -77.3(9) . . . . ?
C90 C91 C92 C93 -1.8(12) . . . . ?
C91 C92 C93 C94 0.8(13) . . . . ?
C92 C93 C94 C89 -0.6(13) . . . . ?
C94 C89 C90 C91 -2.5(11) . . . . ?
C94 C89 B1 C71 -21.0(10) . . . . ?
C94 C89 B1 C77 -140.5(7) . . . . ?
C94 C89 B1 C83 99.8(9) . . . . ?
B1 C71 C72 C73 -175.1(7) . . . . ?
B1 C71 C76 C75 176.5(7) . . . . ?
B1 C77 C78 C79 175.4(7) . . . . ?
B1 C77 C82 C81 -175.5(7) . . . . ?
B1 C83 C84 C85 -172.8(8) . . . . ?
B1 C83 C88 C87 172.2(7) . . . . ?
B1 C89 C90 C91 174.9(7) . . . . ?
B1 C89 C94 C93 -175.9(8) . . . . ?
C95 C96 C97 C98 -0.5(13) . . . . ?
C96 C95 C100 C99 0.6(12) . . . . ?
C96 C95 B2 C101 42.1(9) . . . . ?
C96 C95 B2 C107 -76.9(8) . . . . ?
C96 C95 B2 C113 162.2(7) . . . . ?
C96 C97 C98 C99 1.1(13) . . . . ?
C97 C98 C99 C100 -1.0(14) . . . . ?
C98 C99 C100 C95 0.1(14) . . . . ?
C100 C95 C96 C97 -0.4(12) . . . . ?
C100 C95 B2 C101 -143.3(7) . . . . ?
C100 C95 B2 C107 97.7(9) . . . . ?
C100 C95 B2 C113 -23.1(10) . . . . ?
C101 C102 C103 C104 -0.5(12) . . . . ?
C102 C101 C106 C105 -0.4(14) . . . . ?
C102 C101 B2 C95 -141.1(7) . . . . ?
C102 C101 B2 C107 -21.1(10) . . . . ?
C102 C101 B2 C113 99.8(8) . . . . ?
C102 C103 C104 C105 0.1(13) . . . . ?
C103 C104 C105 C106 0.1(15) . . . . ?
C104 C105 C106 C101 0.0(16) . . . . ?
C106 C101 C102 C103 0.7(11) . . . . ?
C106 C101 B2 C95 42.9(10) . . . . ?
C106 C101 B2 C107 162.9(8) . . . . ?
C106 C101 B2 C113 -76.2(9) . . . . ?
C107 C108 C109 C110 -0.7(12) . . . . ?
C108 C107 C112 C111 4.2(11) . . . . ?
C108 C107 B2 C95 22.3(9) . . . . ?
C108 C107 B2 C101 -98.1(8) . . . . ?
C108 C107 B2 C113 141.6(7) . . . . ?
C108 C109 C110 C111 3.8(12) . . . . ?
C109 C110 C111 C112 -2.8(12) . . . . ?
C110 C111 C112 C107 -1.3(12) . . . . ?
C112 C107 C108 C109 -3.2(11) . . . . ?
C112 C107 B2 C95 -164.7(7) . . . . ?
C112 C107 B2 C101 74.9(9) . . . . ?
C112 C107 B2 C113 -45.5(9) . . . . ?
C113 C114 C115 C116 -3.4(13) . . . . ?
C114 C113 C118 C117 -4.4(11) . . . . ?
C114 C113 B2 C95 80.6(8) . . . . ?
C114 C113 B2 C101 -158.9(7) . . . . ?
C114 C113 B2 C107 -39.6(10) . . . . ?
C114 C115 C116 C117 1.2(13) . . . . ?
C115 C116 C117 C118 -0.9(13) . . . . ?
C116 C117 C118 C113 2.8(13) . . . . ?
C118 C113 C114 C115 4.7(11) . . . . ?
C118 C113 B2 C95 -96.5(8) . . . . ?
C118 C113 B2 C101 24.1(10) . . . . ?
C118 C113 B2 C107 143.3(7) . . . . ?
B2 C95 C96 C97 174.7(7) . . . . ?
B2 C95 C100 C99 -174.3(7) . . . . ?
B2 C101 C102 C103 -175.6(7) . . . . ?
B2 C101 C106 C105 175.9(9) . . . . ?
B2 C107 C108 C109 170.2(7) . . . . ?
B2 C107 C112 C111 -169.3(7) . . . . ?
B2 C113 C114 C115 -172.6(7) . . . . ?
B2 C113 C118 C117 172.8(8) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.229
1 1 0 1.405
0 2 0 1.359
1 2 0 1.832
-1 1 1 1.564
0 1 1 1.281
1 1 1 1.965
-1 2 1 1.957
0 2 1 1.739
0 0 2 2.173

_platon_squeeze_details          
;
TITL 1_a              P 1 21/c 1   R = 0.12
CELL   17.1745   29.9779   19.4419     90.00    105.35     90.00
SPGR P21/c
# Solvent Accessible Volume =       627
# Electrons Found in S.A.V. =        93
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.908 0.538 0.967 !      10.40 eA-3
C102 0.017 0.032 0.487 !       5.40 eA-3
Q103 0.403 0.350 0.433 !       2.28 eA-3
C104 0.043 0.986 0.514 !       1.96 eA-3
Q105 0.747 0.647 0.706 !       1.92 eA-3
Q106 0.271 0.329 0.497 !       1.79 eA-3
Q107 0.983 0.988 0.561 !       1.67 eA-3
Q108 0.756 0.617 0.782 !       1.67 eA-3
Q109 0.032 0.969 0.457 !       1.57 eA-3
Q110 0.036 0.109 0.591 !       1.53 eA-3
Q111 0.595 0.406 0.281 !       1.42 eA-3
Q112 0.909 0.851 0.550 !       1.40 eA-3
Q113 0.314 0.594 0.544 !       1.37 eA-3
Q114 0.077 0.072 0.465 !       1.35 eA-3
Q115 0.033 0.898 0.169 !       1.32 eA-3
Q116 0.338 0.007 0.548 !       1.31 eA-3
Q117 0.622 0.670 0.502 !       1.30 eA-3
Q118 0.341 0.405 0.157 !       1.30 eA-3
Q119 0.562 0.017 0.986 !       1.29 eA-3
Q120 0.730 0.977 0.795 !       1.28 eA-3
Q121 0.029 0.563 0.953 !       1.27 eA-3
Q122 0.325 0.188 0.153 !       1.27 eA-3
Q123 1.002 0.930 0.534 !       1.27 eA-3
Q124 0.812 0.237 0.513 !       1.26 eA-3
Q125 0.595 0.913 0.245 !       1.26 eA-3
Q126 0.423 0.396 0.684 !       1.25 eA-3
Q127 0.514 0.563 0.173 !       1.25 eA-3
C128 0.283 0.148 0.002 !       1.25 eA-3
Q129 0.223 0.597 0.939 !       1.25 eA-3
Q130 0.390 0.159 0.561 !       1.24 eA-3
Q131 0.063 0.266 0.564 !       1.24 eA-3
Q132 0.074 0.220 0.915 !       1.23 eA-3
Q133 0.938 0.412 0.018 !       1.23 eA-3
Q134 0.712 0.869 0.165 !       1.23 eA-3
Q135 0.784 0.946 0.341 !       1.23 eA-3
Q136 0.985 0.883 0.014 !       1.22 eA-3
Q137 0.096 0.966 0.531 !       1.21 eA-3
Q138 0.984 0.026 0.428 !       1.21 eA-3
Q139 0.940 0.999 0.341 !       1.21 eA-3
Q140 0.809 0.655 0.672 !       1.21 eA-3
Q141 0.748 0.603 0.310 !       1.20 eA-3
Q142 0.561 0.889 0.266 !       1.20 eA-3
Q143 0.277 0.673 0.048 !       1.20 eA-3
Q144 0.720 0.944 0.425 !       1.19 eA-3
Q145 0.806 0.092 0.823 !       1.19 eA-3
Q146 0.300 0.958 0.561 !       1.19 eA-3
Q147 0.628 0.470 0.517 !       1.18 eA-3
Q148 1.001 0.711 0.670 !       1.17 eA-3
Q149 0.753 0.322 0.296 !       1.17 eA-3
Q150 0.734 0.021 0.748 !       1.17 eA-3
Q151 0.952 0.009 0.907 !       1.16 eA-3
Q152 0.609 0.415 0.798 !       1.16 eA-3
Q153 0.518 0.578 0.499 !       1.15 eA-3
Q154 0.777 0.690 0.964 !       1.15 eA-3
Q155 0.982 0.976 0.158 !       1.15 eA-3
Q156 0.843 0.524 0.078 !       1.15 eA-3
Q157 0.482 0.585 0.890 !       1.14 eA-3
Q158 0.310 0.360 0.298 !       1.13 eA-3
Q159 0.934 0.454 0.160 !       1.13 eA-3
Q160 0.857 0.688 0.813 !       1.13 eA-3
Q161 0.778 0.852 0.301 !       1.13 eA-3
Q162 0.932 0.924 0.469 !       1.13 eA-3
Q163 0.033 0.385 0.283 !       1.12 eA-3
Q164 0.610 0.166 0.690 !       1.12 eA-3
Q165 0.591 0.948 0.172 !       1.12 eA-3
Q166 0.235 0.382 0.409 !       1.11 eA-3
Q167 0.235 0.116 0.903 !       1.11 eA-3
Q168 0.607 0.734 0.019 !       1.11 eA-3
Q169 0.906 0.874 0.247 !       1.11 eA-3
Q170 0.249 0.951 0.081 !       1.10 eA-3
Q171 0.377 0.836 0.470 !       1.10 eA-3
Q172 0.280 0.162 0.547 !       1.10 eA-3
Q173 0.842 0.531 0.922 !       1.10 eA-3
Q174 0.264 0.219 0.814 !       1.10 eA-3
Q175 0.906 0.157 0.061 !       1.10 eA-3
Q176 0.670 0.845 0.028 !       1.09 eA-3
Q177 0.860 0.650 0.354 !       1.09 eA-3
Q178 0.263 0.141 0.658 !       1.09 eA-3
Q179 0.736 0.849 0.062 !       1.08 eA-3
Q180 0.388 0.843 0.890 !       1.08 eA-3
Q181 0.406 0.163 0.029 !       1.08 eA-3
Q182 0.707 0.734 0.264 !       1.08 eA-3
Q183 0.779 0.055 0.971 !       1.07 eA-3
Q184 0.558 0.952 0.621 !       1.07 eA-3
Q185 0.912 0.899 0.283 !       1.07 eA-3
Q186 0.330 0.218 0.469 !       1.07 eA-3
Q187 0.761 0.476 0.939 !       1.07 eA-3
Q188 0.531 0.420 0.861 !       1.07 eA-3
Q189 0.717 0.491 0.279 !       1.07 eA-3
Q190 0.371 0.305 0.360 !       1.07 eA-3
Q191 0.424 0.885 0.965 !       1.07 eA-3
Q192 0.189 0.561 0.136 !       1.07 eA-3
Q193 0.560 0.508 0.906 !       1.06 eA-3
Q194 0.648 0.648 0.470 !       1.06 eA-3
Q195 0.250 0.335 0.223 !       1.06 eA-3
Q196 0.765 0.710 0.546 !       1.06 eA-3
Q197 0.033 0.377 0.872 !       1.06 eA-3
Q198 0.812 0.656 0.874 !       1.06 eA-3
Q199 0.485 0.494 0.532 !       1.06 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 144 44 ' '
2 0.000 0.500 1.000 144 44 ' '
3 0.084 0.011 0.888 19 0 ' '
4 0.084 0.489 0.388 19 0 ' '
5 0.252 0.159 1.003 43 1 ' '
6 0.252 0.341 0.503 43 1 ' '
7 0.357 0.611 0.010 8 0 ' '
8 0.357 0.889 0.510 8 0 ' '
9 0.480 0.233 0.341 16 0 ' '
10 0.480 0.267 0.840 16 0 ' '
11 0.519 0.733 0.159 16 0 ' '
12 0.519 0.767 0.659 16 0 ' '
13 0.643 0.111 0.490 8 0 ' '
14 0.643 0.389 0.990 7 0 ' '
15 0.748 0.659 0.497 43 1 ' '
16 0.748 0.841 0.997 43 1 ' '
17 0.916 0.511 0.612 20 0 ' '
18 0.916 0.989 0.112 20 0 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
