# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1940013'
loop_
_audit_author_name
_audit_author_address
'Xiaoqing Xin'
;Nanjing University
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H83 Br3 Ce2 Li2 N8 P4'
_chemical_formula_sum            'C44 H83 Br3 Ce2 Li2 N8 P4'
_chemical_formula_weight         1381.91
_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'
Li Li -0.0003 0.0001 '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      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                   14.0359(4)
_cell_length_b                   14.1167(4)
_cell_length_c                   17.7636(6)
_cell_angle_alpha                70.3330(10)
_cell_angle_beta                 81.1600(10)
_cell_angle_gamma                84.0940(10)
_cell_volume                     3270.04(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    3.337
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1338 before and 0.0389 after correction.
The Ratio of minimum to maximum transmission is 0.6514.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24842
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9886
_reflns_number_total             11417
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         11417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.076
_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)+(0.0339P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C42(H42), C30(H30), C39(H39), C27(H27), C24(H24), C21(H21), C33(H33), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C2(H2A,H2B), C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C13(H13A,
 H13B), C14(H14A,H14B), C12(H12A,H12B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C17(H17), C7(H7), C20(H20), C9(H9), C8(H8), C18(H18),
 C19(H19)
2.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C22(H22A,H22B,H22C), C34(H34A,H34B,H34C), C26(H26A,
 H26B,H26C), C44(H44A,H44B,H44C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C),
 C41(H41A,H41B,H41C), C38(H38A,H38B,H38C), C23(H23A,H23B,H23C), C37(H37A,H37B,
 H37C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.28050(2) 0.42782(2) 0.31022(2) 0.01966(5) Uani 1 1 d . . . . .
Ce2 Ce 0.29930(2) 0.77160(2) 0.24499(2) 0.02322(6) Uani 1 1 d . . . . .
Br2 Br 0.13662(2) 0.61803(2) 0.29573(2) 0.02545(8) Uani 1 1 d . . . . .
Br3 Br 0.36170(2) 0.60115(2) 0.15513(2) 0.02742(8) Uani 1 1 d . . . . .
Br1 Br 0.37338(2) 0.57070(2) 0.37650(2) 0.02860(8) Uani 1 1 d . . . . .
P2 P 0.12253(6) 0.44902(6) 0.17366(6) 0.0284(2) Uani 1 1 d . . . . .
P4 P 0.16514(6) 0.80957(6) 0.08174(6) 0.0312(2) Uani 1 1 d . . . . .
P3 P 0.55015(6) 0.74725(6) 0.22090(6) 0.0345(2) Uani 1 1 d . . . . .
P1 P 0.52830(6) 0.38810(6) 0.27520(6) 0.0350(2) Uani 1 1 d . . . . .
N3 N 0.20073(17) 0.37258(18) 0.46235(16) 0.0262(6) Uani 1 1 d . . . . .
N2 N 0.16592(17) 0.36751(18) 0.25471(16) 0.0258(6) Uani 1 1 d . . . . .
N4 N 0.25539(16) 0.23551(17) 0.38001(16) 0.0226(6) Uani 1 1 d . . . . .
N1 N 0.42525(16) 0.32895(18) 0.30697(17) 0.0287(7) Uani 1 1 d . . . . .
N6 N 0.22135(18) 0.86540(18) 0.12942(17) 0.0320(7) Uani 1 1 d . . . . .
N7 N 0.21404(19) 0.82156(19) 0.36019(18) 0.0347(7) Uani 1 1 d . . . . .
N8 N 0.29724(18) 0.96311(18) 0.21938(18) 0.0310(7) Uani 1 1 d . . . . .
N5 N 0.45773(17) 0.82946(19) 0.22388(18) 0.0309(7) Uani 1 1 d . . . . .
C6 C 0.2007(2) 0.2743(2) 0.5049(2) 0.0265(7) Uani 1 1 d . . . . .
C10 C 0.1457(2) 0.4362(2) 0.4950(2) 0.0309(8) Uani 1 1 d . . . . .
H10 H 0.1462 0.5065 0.4665 0.037 Uiso 1 1 calc R . . . .
C5 C 0.2651(2) 0.2067(2) 0.4659(2) 0.0294(8) Uani 1 1 d . . . . .
H5A H 0.3331 0.2112 0.4723 0.035 Uiso 1 1 calc R . . . .
H5B H 0.2477 0.1359 0.4932 0.035 Uiso 1 1 calc R . . . .
C2 C 0.3304(2) 0.1823(2) 0.3382(2) 0.0317(8) Uani 1 1 d . . . . .
H2A H 0.3156 0.1942 0.2830 0.038 Uiso 1 1 calc R . . . .
H2B H 0.3300 0.1089 0.3674 0.038 Uiso 1 1 calc R . . . .
C15 C 0.2116(2) 0.9890(2) 0.2676(2) 0.0366(9) Uani 1 1 d . . . . .
H15 H 0.1826 1.0554 0.2507 0.044 Uiso 1 1 calc R . . . .
C16 C 0.1725(2) 0.9207(2) 0.3358(2) 0.0324(8) Uani 1 1 d . . . . .
C17 C 0.0900(2) 0.9446(3) 0.3871(2) 0.0408(10) Uani 1 1 d . . . . .
H17 H 0.0585 1.0098 0.3707 0.049 Uiso 1 1 calc R . . . .
C1 C 0.4301(2) 0.2185(2) 0.3341(2) 0.0336(9) Uani 1 1 d . . . . .
H1A H 0.4524 0.1915 0.3879 0.040 Uiso 1 1 calc R . . . .
H1B H 0.4767 0.1939 0.2960 0.040 Uiso 1 1 calc R . . . .
C3 C 0.1370(2) 0.2629(2) 0.2837(2) 0.0337(8) Uani 1 1 d . . . . .
H3A H 0.1733 0.2255 0.2492 0.040 Uiso 1 1 calc R . . . .
H3B H 0.0672 0.2617 0.2810 0.040 Uiso 1 1 calc R . . . .
C7 C 0.1455(2) 0.2370(3) 0.5783(2) 0.0363(9) Uani 1 1 d . . . . .
H7 H 0.1477 0.1668 0.6070 0.044 Uiso 1 1 calc R . . . .
C20 C 0.1773(3) 0.7570(3) 0.4318(2) 0.0420(10) Uani 1 1 d . . . . .
H20 H 0.2065 0.6908 0.4483 0.050 Uiso 1 1 calc R . . . .
C9 C 0.0889(2) 0.4033(3) 0.5677(2) 0.0370(9) Uani 1 1 d . . . . .
H9 H 0.0507 0.4501 0.5892 0.044 Uiso 1 1 calc R . . . .
C4 C 0.1581(2) 0.2135(2) 0.3703(2) 0.0290(8) Uani 1 1 d . . . . .
H4A H 0.1091 0.2385 0.4066 0.035 Uiso 1 1 calc R . . . .
H4B H 0.1536 0.1397 0.3859 0.035 Uiso 1 1 calc R . . . .
C8 C 0.0878(2) 0.3018(3) 0.6092(2) 0.0453(11) Uani 1 1 d . . . . .
H8 H 0.0472 0.2773 0.6589 0.054 Uiso 1 1 calc R . . . .
C13 C 0.2123(3) 0.9761(2) 0.1049(2) 0.0394(9) Uani 1 1 d . . . . .
H13A H 0.1491 0.9980 0.1288 0.047 Uiso 1 1 calc R . . . .
H13B H 0.2158 1.0049 0.0455 0.047 Uiso 1 1 calc R . . . .
C14 C 0.2923(2) 1.0137(2) 0.1328(2) 0.0391(10) Uani 1 1 d . . . . .
H14A H 0.3546 1.0015 0.1019 0.047 Uiso 1 1 calc R . . . .
H14B H 0.2816 1.0872 0.1220 0.047 Uiso 1 1 calc R . . . .
C12 C 0.3862(2) 0.9844(2) 0.2438(2) 0.0390(9) Uani 1 1 d . . . . .
H12A H 0.3818 0.9597 0.3033 0.047 Uiso 1 1 calc R . . . .
H12B H 0.3929 1.0581 0.2251 0.047 Uiso 1 1 calc R . . . .
C42 C 0.2160(3) 0.8500(3) -0.0274(2) 0.0482(11) Uani 1 1 d . . . . .
H42 H 0.1805 0.9135 -0.0568 0.058 Uiso 1 1 calc R . . . .
C11 C 0.4750(2) 0.9341(2) 0.2087(2) 0.0390(9) Uani 1 1 d . . . . .
H11A H 0.4884 0.9690 0.1500 0.047 Uiso 1 1 calc R . . . .
H11B H 0.5318 0.9384 0.2339 0.047 Uiso 1 1 calc R . . . .
C30 C 0.1557(3) 0.4009(3) 0.0871(2) 0.0436(9) Uani 1 1 d . . . . .
H30 H 0.1419 0.4582 0.0379 0.052 Uiso 1 1 calc R . . . .
C18 C 0.0568(3) 0.8768(3) 0.4572(3) 0.0481(11) Uani 1 1 d . . . . .
H18 H 0.0028 0.8947 0.4900 0.058 Uiso 1 1 calc R . . . .
C39 C 0.0422(2) 0.8707(3) 0.0764(2) 0.0405(10) Uani 1 1 d . . . . .
H39 H 0.0489 0.9449 0.0510 0.049 Uiso 1 1 calc R . . . .
C27 C -0.0116(2) 0.4448(3) 0.1913(2) 0.0407(10) Uani 1 1 d . . . . .
H27 H -0.0290 0.3753 0.1977 0.049 Uiso 1 1 calc R . . . .
C19 C 0.1012(3) 0.7797(3) 0.4825(3) 0.0494(11) Uani 1 1 d . . . . .
H19 H 0.0795 0.7315 0.5328 0.059 Uiso 1 1 calc R . . . .
C43 C 0.3243(3) 0.8688(3) -0.0386(3) 0.0664(15) Uani 1 1 d . . . . .
H43A H 0.3328 0.9251 -0.0200 0.100 Uiso 1 1 calc GR . . . .
H43B H 0.3500 0.8852 -0.0957 0.100 Uiso 1 1 calc GR . . . .
H43C H 0.3590 0.8080 -0.0070 0.100 Uiso 1 1 calc GR . . . .
C32 C 0.2652(3) 0.3788(3) 0.0782(3) 0.0579(12) Uani 1 1 d . . . . .
H32A H 0.2975 0.4377 0.0769 0.087 Uiso 1 1 calc GR . . . .
H32B H 0.2860 0.3637 0.0280 0.087 Uiso 1 1 calc GR . . . .
H32C H 0.2821 0.3207 0.1240 0.087 Uiso 1 1 calc GR . . . .
C40 C -0.0105(3) 0.8523(3) 0.1610(3) 0.0611(14) Uani 1 1 d . . . . .
H40A H -0.0151 0.7797 0.1885 0.092 Uiso 1 1 calc GR . . . .
H40B H -0.0755 0.8849 0.1580 0.092 Uiso 1 1 calc GR . . . .
H40C H 0.0251 0.8804 0.1912 0.092 Uiso 1 1 calc GR . . . .
C24 C 0.5873(3) 0.3583(3) 0.1845(3) 0.0510(12) Uani 1 1 d . . . . .
H24 H 0.6282 0.2944 0.2020 0.061 Uiso 1 1 calc R . . . .
C21 C 0.6114(2) 0.3201(3) 0.3497(3) 0.0507(12) Uani 1 1 d . . . . .
H21 H 0.6135 0.2470 0.3554 0.061 Uiso 1 1 calc R . . . .
C29 C -0.0497(2) 0.4677(3) 0.2679(3) 0.0567(12) Uani 1 1 d . . . . .
H29A H -0.0228 0.4169 0.3135 0.085 Uiso 1 1 calc GR . . . .
H29B H -0.1203 0.4666 0.2766 0.085 Uiso 1 1 calc GR . . . .
H29C H -0.0307 0.5345 0.2633 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.1031(3) 0.3117(3) 0.0859(3) 0.0593(12) Uani 1 1 d . . . . .
H31A H 0.1161 0.2527 0.1323 0.089 Uiso 1 1 calc GR . . . .
H31B H 0.1261 0.2966 0.0360 0.089 Uiso 1 1 calc GR . . . .
H31C H 0.0335 0.3288 0.0885 0.089 Uiso 1 1 calc GR . . . .
C22 C 0.5697(3) 0.3312(4) 0.4316(3) 0.0716(15) Uani 1 1 d . . . . .
H22A H 0.5694 0.4019 0.4282 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.6096 0.2898 0.4728 0.107 Uiso 1 1 calc GR . . . .
H22C H 0.5036 0.3088 0.4462 0.107 Uiso 1 1 calc GR . . . .
C34 C 0.5715(3) 0.7603(4) 0.3692(3) 0.0784(16) Uani 1 1 d . . . . .
H34A H 0.5314 0.8232 0.3544 0.118 Uiso 1 1 calc GR . . . .
H34B H 0.6149 0.7629 0.4067 0.118 Uiso 1 1 calc GR . . . .
H34C H 0.5301 0.7034 0.3951 0.118 Uiso 1 1 calc GR . . . .
C33 C 0.6297(3) 0.7473(3) 0.2954(3) 0.0589(13) Uani 1 1 d . . . . .
H33 H 0.6745 0.8035 0.2706 0.071 Uiso 1 1 calc R . . . .
C26 C 0.5156(3) 0.3455(3) 0.1339(3) 0.0695(15) Uani 1 1 d . . . . .
H26A H 0.4797 0.2854 0.1638 0.104 Uiso 1 1 calc GR . . . .
H26B H 0.5501 0.3380 0.0837 0.104 Uiso 1 1 calc GR . . . .
H26C H 0.4705 0.4049 0.1213 0.104 Uiso 1 1 calc GR . . . .
C44 C 0.2027(4) 0.7675(3) -0.0624(3) 0.0740(15) Uani 1 1 d . . . . .
H44A H 0.2399 0.7060 -0.0355 0.111 Uiso 1 1 calc GR . . . .
H44B H 0.2254 0.7901 -0.1203 0.111 Uiso 1 1 calc GR . . . .
H44C H 0.1341 0.7538 -0.0539 0.111 Uiso 1 1 calc GR . . . .
C25 C 0.6529(3) 0.4441(3) 0.1328(3) 0.088(2) Uani 1 1 d . . . . .
H25A H 0.6129 0.5044 0.1077 0.132 Uiso 1 1 calc GR . . . .
H25B H 0.6941 0.4232 0.0907 0.132 Uiso 1 1 calc GR . . . .
H25C H 0.6935 0.4593 0.1670 0.132 Uiso 1 1 calc GR . . . .
C36 C 0.6246(3) 0.8042(3) 0.1227(3) 0.0601(14) Uani 1 1 d . . . . .
H36 H 0.6398 0.8732 0.1195 0.072 Uiso 1 1 calc R . . . .
C28 C -0.0551(3) 0.5188(3) 0.1192(3) 0.0655(14) Uani 1 1 d . . . . .
H28A H -0.0339 0.5865 0.1094 0.098 Uiso 1 1 calc GR . . . .
H28B H -0.1257 0.5194 0.1303 0.098 Uiso 1 1 calc GR . . . .
H28C H -0.0337 0.4984 0.0715 0.098 Uiso 1 1 calc GR . . . .
C41 C -0.0169(3) 0.8366(3) 0.0249(3) 0.0558(12) Uani 1 1 d . . . . .
H41A H 0.0130 0.8588 -0.0313 0.084 Uiso 1 1 calc GR . . . .
H41B H -0.0830 0.8663 0.0285 0.084 Uiso 1 1 calc GR . . . .
H41C H -0.0182 0.7629 0.0449 0.084 Uiso 1 1 calc GR . . . .
C38 C 0.5636(4) 0.8150(4) 0.0570(3) 0.0868(19) Uani 1 1 d . . . . .
H38A H 0.5445 0.7485 0.0610 0.130 Uiso 1 1 calc GR . . . .
H38B H 0.6009 0.8452 0.0043 0.130 Uiso 1 1 calc GR . . . .
H38C H 0.5057 0.8583 0.0630 0.130 Uiso 1 1 calc GR . . . .
Li2 Li 0.1761(4) 0.6238(4) 0.1519(4) 0.0340(14) Uani 1 1 d . . . . .
C23 C 0.7141(3) 0.3548(3) 0.3236(4) 0.0823(19) Uani 1 1 d . . . . .
H23A H 0.7404 0.3410 0.2737 0.123 Uiso 1 1 calc GR . . . .
H23B H 0.7544 0.3184 0.3660 0.123 Uiso 1 1 calc GR . . . .
H23C H 0.7137 0.4273 0.3144 0.123 Uiso 1 1 calc GR . . . .
Li1 Li 0.4927(4) 0.5731(4) 0.2555(4) 0.0342(14) Uani 1 1 d . . . . .
C37 C 0.7183(3) 0.7457(4) 0.1122(4) 0.104(2) Uani 1 1 d . . . . .
H37A H 0.7582 0.7448 0.1532 0.155 Uiso 1 1 calc GR . . . .
H37B H 0.7526 0.7776 0.0584 0.155 Uiso 1 1 calc GR . . . .
H37C H 0.7054 0.6765 0.1180 0.155 Uiso 1 1 calc GR . . . .
C35 C 0.6891(4) 0.6464(4) 0.3201(4) 0.122(3) Uani 1 1 d . . . . .
H35A H 0.6459 0.5921 0.3500 0.183 Uiso 1 1 calc GR . . . .
H35B H 0.7364 0.6495 0.3544 0.183 Uiso 1 1 calc GR . . . .
H35C H 0.7229 0.6333 0.2718 0.183 Uiso 1 1 calc GR . . . .


_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 Br2 3.1516(3) . ?
Ce1 Br3 3.1539(3) . ?
Ce1 Br1 3.1249(4) . ?
Ce1 N3 2.645(3) . ?
Ce1 N2 2.370(3) . ?
Ce1 N4 2.613(2) . ?
Ce1 N1 2.348(2) . ?
Ce1 Li2 3.591(5) . ?
Ce1 Li1 3.612(5) . ?
Ce2 Br2 3.1300(3) . ?
Ce2 Br3 3.2903(4) . ?
Ce2 Br1 3.2034(4) . ?
Ce2 N6 2.393(3) . ?
Ce2 N7 2.483(3) . ?
Ce2 N8 2.584(2) . ?
Ce2 N5 2.380(2) . ?
Ce2 Li2 3.744(6) . ?
Ce2 Li1 3.673(5) . ?
Br2 Li2 2.504(6) . ?
Br3 Li2 2.598(5) . ?
Br3 Li1 2.664(6) . ?
Br1 Li1 2.506(6) . ?
P2 N2 1.667(3) . ?
P2 C30 1.860(4) . ?
P2 C27 1.864(3) . ?
P2 Li2 2.540(6) . ?
P4 N6 1.656(3) . ?
P4 C42 1.872(4) . ?
P4 C39 1.849(3) . ?
P4 Li2 2.497(5) . ?
P3 N5 1.656(3) . ?
P3 C33 1.859(5) . ?
P3 C36 1.857(4) . ?
P3 Li1 2.512(5) . ?
P1 N1 1.670(2) . ?
P1 C24 1.853(4) . ?
P1 C21 1.850(4) . ?
P1 Li1 2.523(5) . ?
N3 C6 1.338(4) . ?
N3 C10 1.345(4) . ?
N2 C3 1.469(4) . ?
N4 C5 1.466(4) . ?
N4 C2 1.482(4) . ?
N4 C4 1.479(4) . ?
N1 C1 1.466(4) . ?
N6 C13 1.472(4) . ?
N7 C16 1.410(4) . ?
N7 C20 1.353(4) . ?
N8 C15 1.455(4) . ?
N8 C14 1.471(5) . ?
N8 C12 1.473(5) . ?
N5 C11 1.448(4) . ?
C6 C5 1.511(4) . ?
C6 C7 1.374(4) . ?
C10 C9 1.370(4) . ?
C2 C1 1.521(4) . ?
C15 C16 1.348(4) . ?
C16 C17 1.444(4) . ?
C17 C18 1.340(5) . ?
C3 C4 1.521(5) . ?
C7 C8 1.358(5) . ?
C20 C19 1.372(5) . ?
C9 C8 1.373(5) . ?
C13 C14 1.502(5) . ?
C12 C11 1.523(4) . ?
C42 C43 1.540(5) . ?
C42 C44 1.532(6) . ?
C30 C32 1.532(5) . ?
C30 C31 1.531(5) . ?
C18 C19 1.402(5) . ?
C39 C40 1.519(5) . ?
C39 C41 1.539(6) . ?
C27 C29 1.510(6) . ?
C27 C28 1.521(5) . ?
C24 C26 1.509(7) . ?
C24 C25 1.543(5) . ?
C21 C22 1.536(6) . ?
C21 C23 1.523(5) . ?
C34 C33 1.491(7) . ?
C33 C35 1.538(6) . ?
C36 C38 1.510(7) . ?
C36 C37 1.501(5) . ?

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
Br2 Ce1 Br3 73.084(8) . . ?
Br2 Ce1 Li2 42.99(10) . . ?
Br2 Ce1 Li1 93.69(8) . . ?
Br3 Ce1 Li2 44.73(9) . . ?
Br3 Ce1 Li1 45.76(10) . . ?
Br1 Ce1 Br2 72.914(9) . . ?
Br1 Ce1 Br3 75.330(10) . . ?
Br1 Ce1 Li2 96.21(10) . . ?
Br1 Ce1 Li1 42.92(10) . . ?
N3 Ce1 Br2 82.84(5) . . ?
N3 Ce1 Br3 148.42(6) . . ?
N3 Ce1 Br1 78.30(6) . . ?
N3 Ce1 Li2 123.10(11) . . ?
N3 Ce1 Li1 118.17(12) . . ?
N2 Ce1 Br2 86.16(6) . . ?
N2 Ce1 Br3 99.39(6) . . ?
N2 Ce1 Br1 159.07(6) . . ?
N2 Ce1 N3 99.06(8) . . ?
N2 Ce1 N4 66.91(8) . . ?
N2 Ce1 Li2 67.57(11) . . ?
N2 Ce1 Li1 142.50(12) . . ?
N4 Ce1 Br2 131.39(5) . . ?
N4 Ce1 Br3 147.65(6) . . ?
N4 Ce1 Br1 127.42(6) . . ?
N4 Ce1 N3 63.83(8) . . ?
N4 Ce1 Li2 134.46(11) . . ?
N4 Ce1 Li1 132.41(10) . . ?
N1 Ce1 Br2 160.55(6) . . ?
N1 Ce1 Br3 91.68(6) . . ?
N1 Ce1 Br1 91.85(7) . . ?
N1 Ce1 N3 106.31(8) . . ?
N1 Ce1 N2 108.69(9) . . ?
N1 Ce1 N4 67.53(8) . . ?
N1 Ce1 Li2 130.56(11) . . ?
N1 Ce1 Li1 66.87(10) . . ?
Li2 Ce1 Li1 87.05(13) . . ?
Br2 Ce2 Br3 71.523(9) . . ?
Br2 Ce2 Br1 72.147(9) . . ?
Br2 Ce2 Li2 41.54(9) . . ?
Br2 Ce2 Li1 92.88(8) . . ?
Br3 Ce2 Li2 42.74(8) . . ?
Br3 Ce2 Li1 44.57(11) . . ?
Br1 Ce2 Br3 72.418(9) . . ?
Br1 Ce2 Li2 91.94(8) . . ?
Br1 Ce2 Li1 42.05(9) . . ?
N6 Ce2 Br2 88.64(6) . . ?
N6 Ce2 Br3 86.61(7) . . ?
N6 Ce2 Br1 155.00(7) . . ?
N6 Ce2 N7 107.06(9) . . ?
N6 Ce2 N8 68.65(10) . . ?
N6 Ce2 Li2 63.14(10) . . ?
N6 Ce2 Li1 126.65(12) . . ?
N7 Ce2 Br2 82.71(6) . . ?
N7 Ce2 Br3 150.64(6) . . ?
N7 Ce2 Br1 86.69(6) . . ?
N7 Ce2 N8 67.02(9) . . ?
N7 Ce2 Li2 120.55(11) . . ?
N7 Ce2 Li1 126.04(12) . . ?
N8 Ce2 Br2 133.10(5) . . ?
N8 Ce2 Br3 141.91(6) . . ?
N8 Ce2 Br1 136.31(7) . . ?
N8 Ce2 Li2 131.19(10) . . ?
N8 Ce2 Li1 133.78(10) . . ?
N5 Ce2 Br2 158.13(6) . . ?
N5 Ce2 Br3 94.59(7) . . ?
N5 Ce2 Br1 87.77(6) . . ?
N5 Ce2 N6 107.79(9) . . ?
N5 Ce2 N7 105.21(10) . . ?
N5 Ce2 N8 67.93(8) . . ?
N5 Ce2 Li2 134.16(11) . . ?
N5 Ce2 Li1 65.85(10) . . ?
Li1 Ce2 Li2 83.95(13) . . ?
Ce2 Br2 Ce1 94.707(9) . . ?
Li2 Br2 Ce1 77.91(12) . . ?
Li2 Br2 Ce2 82.48(13) . . ?
Ce1 Br3 Ce2 91.589(10) . . ?
Li2 Br3 Ce1 76.59(12) . . ?
Li2 Br3 Ce2 77.99(14) . . ?
Li2 Br3 Li1 140.99(19) . . ?
Li1 Br3 Ce1 76.23(11) . . ?
Li1 Br3 Ce2 75.35(12) . . ?
Ce1 Br1 Ce2 93.784(10) . . ?
Li1 Br1 Ce1 78.96(14) . . ?
Li1 Br1 Ce2 79.05(12) . . ?
N2 P2 C30 109.25(15) . . ?
N2 P2 C27 107.71(14) . . ?
N2 P2 Li2 109.23(17) . . ?
C30 P2 C27 102.68(18) . . ?
C30 P2 Li2 115.86(19) . . ?
C27 P2 Li2 111.71(17) . . ?
N6 P4 C42 109.13(17) . . ?
N6 P4 C39 106.03(16) . . ?
N6 P4 Li2 108.84(18) . . ?
C42 P4 Li2 114.60(19) . . ?
C39 P4 C42 101.21(17) . . ?
C39 P4 Li2 116.44(17) . . ?
N5 P3 C33 108.61(18) . . ?
N5 P3 C36 105.22(17) . . ?
N5 P3 Li1 110.76(15) . . ?
C33 P3 Li1 109.1(2) . . ?
C36 P3 C33 103.0(2) . . ?
C36 P3 Li1 119.5(2) . . ?
N1 P1 C24 108.11(18) . . ?
N1 P1 C21 105.84(15) . . ?
N1 P1 Li1 109.00(14) . . ?
C24 P1 Li1 115.24(18) . . ?
C21 P1 C24 101.5(2) . . ?
C21 P1 Li1 116.5(2) . . ?
C6 N3 Ce1 118.6(2) . . ?
C6 N3 C10 117.4(3) . . ?
C10 N3 Ce1 122.91(19) . . ?
P2 N2 Ce1 116.48(12) . . ?
C3 N2 Ce1 124.2(2) . . ?
C3 N2 P2 119.2(2) . . ?
C5 N4 Ce1 109.91(19) . . ?
C5 N4 C2 111.3(2) . . ?
C5 N4 C4 109.7(2) . . ?
C2 N4 Ce1 106.30(16) . . ?
C4 N4 Ce1 109.34(17) . . ?
C4 N4 C2 110.2(3) . . ?
P1 N1 Ce1 117.86(12) . . ?
C1 N1 Ce1 123.58(18) . . ?
C1 N1 P1 118.52(19) . . ?
P4 N6 Ce2 121.95(13) . . ?
C13 N6 Ce2 119.7(2) . . ?
C13 N6 P4 117.9(2) . . ?
C16 N7 Ce2 112.6(2) . . ?
C20 N7 Ce2 125.1(2) . . ?
C20 N7 C16 117.9(3) . . ?
C15 N8 Ce2 107.05(17) . . ?
C15 N8 C14 111.2(3) . . ?
C15 N8 C12 111.5(3) . . ?
C14 N8 Ce2 107.0(2) . . ?
C14 N8 C12 111.7(3) . . ?
C12 N8 Ce2 108.14(18) . . ?
P3 N5 Ce2 117.81(13) . . ?
C11 N5 Ce2 122.20(19) . . ?
C11 N5 P3 119.9(2) . . ?
N3 C6 C5 115.1(3) . . ?
N3 C6 C7 122.7(3) . . ?
C7 C6 C5 122.2(3) . . ?
N3 C10 C9 122.4(3) . . ?
N4 C5 C6 111.0(2) . . ?
N4 C2 C1 111.1(3) . . ?
C16 C15 N8 121.3(3) . . ?
N7 C16 C17 117.5(3) . . ?
C15 C16 N7 119.5(3) . . ?
C15 C16 C17 123.0(3) . . ?
C18 C17 C16 121.4(3) . . ?
N1 C1 C2 109.2(2) . . ?
N2 C3 C4 109.0(3) . . ?
C8 C7 C6 119.2(3) . . ?
N7 C20 C19 125.2(3) . . ?
C10 C9 C8 119.2(3) . . ?
N4 C4 C3 111.2(2) . . ?
C7 C8 C9 119.1(3) . . ?
N6 C13 C14 109.6(3) . . ?
N8 C14 C13 111.5(3) . . ?
N8 C12 C11 111.3(3) . . ?
C43 C42 P4 111.3(3) . . ?
C44 C42 P4 109.1(3) . . ?
C44 C42 C43 109.2(3) . . ?
N5 C11 C12 109.3(2) . . ?
C32 C30 P2 107.8(3) . . ?
C31 C30 P2 118.7(3) . . ?
C31 C30 C32 110.8(3) . . ?
C17 C18 C19 120.5(3) . . ?
C40 C39 P4 109.7(3) . . ?
C40 C39 C41 110.8(3) . . ?
C41 C39 P4 113.1(3) . . ?
C29 C27 P2 109.5(3) . . ?
C29 C27 C28 111.4(4) . . ?
C28 C27 P2 109.9(3) . . ?
C20 C19 C18 117.3(4) . . ?
C26 C24 P1 112.7(3) . . ?
C26 C24 C25 109.0(4) . . ?
C25 C24 P1 108.9(3) . . ?
C22 C21 P1 108.7(3) . . ?
C23 C21 P1 112.8(3) . . ?
C23 C21 C22 111.7(4) . . ?
C34 C33 P3 110.8(3) . . ?
C34 C33 C35 108.3(5) . . ?
C35 C33 P3 109.6(3) . . ?
C38 C36 P3 107.6(3) . . ?
C37 C36 P3 113.4(3) . . ?
C37 C36 C38 111.7(5) . . ?
Ce1 Li2 Ce2 78.05(12) . . ?
Br2 Li2 Ce1 59.10(11) . . ?
Br2 Li2 Ce2 55.98(12) . . ?
Br2 Li2 Br3 94.7(2) . . ?
Br2 Li2 P2 96.41(18) . . ?
Br3 Li2 Ce1 58.68(10) . . ?
Br3 Li2 Ce2 59.27(12) . . ?
P2 Li2 Ce1 65.96(11) . . ?
P2 Li2 Ce2 143.1(2) . . ?
P2 Li2 Br3 105.18(18) . . ?
P4 Li2 Ce1 144.0(2) . . ?
P4 Li2 Ce2 66.07(13) . . ?
P4 Li2 Br2 100.4(2) . . ?
P4 Li2 Br3 98.14(18) . . ?
P4 Li2 P2 149.9(3) . . ?
Ce1 Li1 Ce2 78.72(10) . . ?
Br3 Li1 Ce1 58.01(10) . . ?
Br3 Li1 Ce2 60.08(10) . . ?
Br1 Li1 Ce1 58.12(10) . . ?
Br1 Li1 Ce2 58.90(10) . . ?
Br1 Li1 Br3 95.77(17) . . ?
Br1 Li1 P3 98.9(2) . . ?
Br1 Li1 P1 102.49(18) . . ?
P3 Li1 Ce1 143.95(19) . . ?
P3 Li1 Ce2 65.28(11) . . ?
P3 Li1 Br3 102.51(19) . . ?
P3 Li1 P1 150.2(2) . . ?
P1 Li1 Ce1 65.90(11) . . ?
P1 Li1 Ce2 144.39(19) . . ?
P1 Li1 Br3 95.8(2) . . ?

_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 -0.500 0.000 0.500 501.2 106.2 ?
2 0.266 0.550 0.556 9.4 0.9 ?
3 0.734 0.450 0.444 9.4 0.0 ?


_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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1940015'
loop_
_audit_author_name
_audit_author_address
'Xiaoqing Xin'
;Nanjing University
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43.61 H83.08 Br3 Ce2 Li N8 P4'
_chemical_formula_sum            'C44 H84 Br3 Ce2 Li N8 P4'
_chemical_formula_weight         1375.98
_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'
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'
Li Li 0.0011 0.0002 '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      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                   12.4128(4)
_cell_length_b                   15.6235(5)
_cell_length_c                   17.6653(5)
_cell_angle_alpha                96.1430(10)
_cell_angle_beta                 100.1770(10)
_cell_angle_gamma                102.7280(10)
_cell_volume                     3250.87(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9151
_cell_measurement_temperature    193
_cell_measurement_theta_max      53.86
_cell_measurement_theta_min      4.39
_shelx_estimated_absorpt_T_max   0.457
_shelx_estimated_absorpt_T_min   0.258
_exptl_absorpt_coefficient_mu    9.295
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0692 after correction.
The Ratio of minimum to maximum transmission is 0.5890.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40061
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.919
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.976
_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                11253
_reflns_number_total             11631
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.744
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         11631
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.080
_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)+(0.0508P)²+9.2392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C42) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C44) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C36(H36), C33(H33), C42(H42), C21(H21), C24(H24), C39(H39), C27(H27), C30(H30)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C12(H12A,H12B), C11(H11A,H11B), C15(H15A,
 H15B), C1(H1A,H1B), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C19(H19), C10(H10), C8(H8), C7(H7), C17(H17), C9(H9)
4.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C38(H38A,H38B,H38C), C34(H34A,H34B,H34C), C37(H37A,H37B,
 H37C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C35(H35A,
 H35B,H35C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C),
 C31(H31A,H31B,H31C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C44(H44A,H44B,
 H44C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce2 Ce 0.33808(2) 0.18421(2) 0.35583(2) 0.02042(7) Uani 1 1 d . . . . .
Ce1 Ce 0.23603(2) 0.29591(2) 0.13907(2) 0.02890(8) Uani 1 1 d . . . . .
Br2 Br 0.13604(4) 0.25237(3) 0.28204(3) 0.03029(11) Uani 1 1 d . . . . .
Br3 Br 0.44621(4) 0.35044(3) 0.27044(2) 0.02880(11) Uani 1 1 d . . . . .
Br1 Br 0.30702(4) 0.11406(3) 0.18084(2) 0.02900(11) Uani 1 1 d . . . . .
P3 P 0.60321(9) 0.17034(8) 0.31135(6) 0.0290(2) Uani 1 1 d . . . . .
P1 P 0.48345(12) 0.26967(9) 0.06876(7) 0.0399(3) Uani 1 1 d . . . . .
P4 P 0.13356(11) 0.01197(8) 0.34105(8) 0.0384(3) Uani 1 1 d . . . . .
P2 P 0.20927(17) 0.48675(11) 0.20979(10) 0.0619(4) Uani 1 1 d . . . . .
N7 N 0.3688(3) 0.3344(2) 0.4552(2) 0.0322(8) Uani 1 1 d . . . . .
N6 N 0.2299(3) 0.0781(2) 0.4129(2) 0.0321(8) Uani 1 1 d . . . . .
N5 N 0.5265(3) 0.1635(2) 0.3804(2) 0.0272(7) Uani 1 1 d . . . . .
N1 N 0.3567(4) 0.2912(3) 0.0454(2) 0.0391(9) Uani 1 1 d . . . . .
N8 N 0.4204(3) 0.1821(3) 0.5053(2) 0.0313(8) Uani 1 1 d . . . . .
N3 N 0.0545(4) 0.1630(3) 0.0714(3) 0.0466(11) Uani 1 1 d . . . . .
C13 C 0.2443(4) 0.0669(3) 0.4937(3) 0.0421(11) Uani 1 1 d . U . . .
H13A H 0.2757 0.0148 0.5017 0.051 Uiso 1 1 calc R . . . .
H13B H 0.1705 0.0567 0.5096 0.051 Uiso 1 1 calc R . . . .
N2 N 0.1602(5) 0.4185(3) 0.1248(3) 0.0582(13) Uani 1 1 d . . . . .
N4 N 0.1337(4) 0.3027(3) -0.0053(3) 0.0516(11) Uani 1 1 d . . . . .
C20 C 0.3239(4) 0.4018(3) 0.4365(3) 0.0394(11) Uani 1 1 d . U . . .
H20 H 0.2836 0.3978 0.3847 0.047 Uiso 1 1 calc R . . . .
C14 C 0.3242(4) 0.1501(3) 0.5423(3) 0.0389(11) Uani 1 1 d . U . . .
H14A H 0.2830 0.1970 0.5484 0.047 Uiso 1 1 calc R . . . .
H14B H 0.3528 0.1371 0.5947 0.047 Uiso 1 1 calc R . . . .
C12 C 0.4914(4) 0.1188(3) 0.5037(3) 0.0358(10) Uani 1 1 d . U . . .
H12A H 0.4431 0.0587 0.4825 0.043 Uiso 1 1 calc R . . . .
H12B H 0.5298 0.1176 0.5575 0.043 Uiso 1 1 calc R . . . .
C11 C 0.5793(4) 0.1423(3) 0.4548(3) 0.0347(10) Uani 1 1 d . U . . .
H11A H 0.6399 0.1940 0.4830 0.042 Uiso 1 1 calc R . . . .
H11B H 0.6136 0.0917 0.4453 0.042 Uiso 1 1 calc R . . . .
C16 C 0.4282(4) 0.3419(3) 0.5282(3) 0.0340(10) Uani 1 1 d . U . . .
C15 C 0.4861(4) 0.2701(3) 0.5458(3) 0.0390(11) Uani 1 1 d . U . . .
H15A H 0.5602 0.2836 0.5304 0.047 Uiso 1 1 calc R . . . .
H15B H 0.5000 0.2691 0.6026 0.047 Uiso 1 1 calc R . . . .
C43 C -0.0204(5) 0.0885(5) 0.4032(4) 0.0646(17) Uani 1 1 d . U . . .
H43A H 0.0402 0.1159 0.4484 0.097 Uiso 1 1 calc GR . . . .
H43B H -0.0935 0.0808 0.4186 0.097 Uiso 1 1 calc GR . . . .
H43C H -0.0177 0.1267 0.3627 0.097 Uiso 1 1 calc GR . . . .
C18 C 0.3930(5) 0.4840(4) 0.5624(4) 0.0579(15) Uani 1 1 d . U . . .
H18 H 0.4012 0.5353 0.5991 0.069 Uiso 1 1 calc R . . . .
C1 C 0.3241(5) 0.3111(4) -0.0332(3) 0.0506(13) Uani 1 1 d . U . . .
H1A H 0.3036 0.2557 -0.0710 0.061 Uiso 1 1 calc R . . . .
H1B H 0.3886 0.3521 -0.0464 0.061 Uiso 1 1 calc R . . . .
C19 C 0.3330(5) 0.4761(4) 0.4881(3) 0.0508(13) Uani 1 1 d . U . . .
H19 H 0.2982 0.5216 0.4726 0.061 Uiso 1 1 calc R . . . .
C36 C 0.7467(4) 0.2402(4) 0.3593(3) 0.0436(12) Uani 1 1 d . U . . .
H36 H 0.7789 0.2104 0.4021 0.052 Uiso 1 1 calc R . . . .
C4 C 0.0459(6) 0.3516(5) -0.0001(4) 0.074(2) Uani 1 1 d . U . . .
H4A H -0.0182 0.3133 0.0161 0.089 Uiso 1 1 calc R . . . .
H4B H 0.0178 0.3657 -0.0522 0.089 Uiso 1 1 calc R . . . .
C10 C -0.0032(5) 0.1063(4) 0.1119(4) 0.0533(14) Uani 1 1 d . U . . .
H10 H 0.0252 0.1100 0.1660 0.064 Uiso 1 1 calc R . . . .
C38 C 0.7356(5) 0.3297(4) 0.3951(5) 0.0661(17) Uani 1 1 d . U . . .
H38A H 0.7101 0.3621 0.3536 0.099 Uiso 1 1 calc GR . . . .
H38B H 0.8090 0.3639 0.4259 0.099 Uiso 1 1 calc GR . . . .
H38C H 0.6805 0.3209 0.4287 0.099 Uiso 1 1 calc GR . . . .
C8 C -0.1429(6) 0.0376(5) 0.0000(4) 0.0722(18) Uani 1 1 d . U . . .
H8 H -0.2108 -0.0050 -0.0245 0.087 Uiso 1 1 calc R . . . .
C7 C -0.0851(6) 0.0944(5) -0.0430(4) 0.0690(18) Uani 1 1 d . U . . .
H7 H -0.1127 0.0916 -0.0971 0.083 Uiso 1 1 calc R . . . .
C34 C 0.5329(6) -0.0133(4) 0.2904(4) 0.0664(18) Uani 1 1 d . U . . .
H34A H 0.5165 -0.0095 0.3428 0.100 Uiso 1 1 calc GR . . . .
H34B H 0.5485 -0.0710 0.2761 0.100 Uiso 1 1 calc GR . . . .
H34C H 0.4677 -0.0069 0.2531 0.100 Uiso 1 1 calc GR . . . .
C17 C 0.4414(5) 0.4164(4) 0.5830(3) 0.0490(13) Uani 1 1 d . U . . .
H17 H 0.4836 0.4206 0.6342 0.059 Uiso 1 1 calc R . . . .
C2 C 0.2248(5) 0.3530(4) -0.0385(3) 0.0575(15) Uani 1 1 d . U . . .
H2A H 0.2505 0.4145 -0.0103 0.069 Uiso 1 1 calc R . . . .
H2B H 0.1949 0.3558 -0.0937 0.069 Uiso 1 1 calc R . . . .
C9 C -0.1008(5) 0.0439(5) 0.0776(4) 0.0654(17) Uani 1 1 d . U . . .
H9 H -0.1389 0.0053 0.1078 0.078 Uiso 1 1 calc R . . . .
C33 C 0.6347(5) 0.0600(4) 0.2893(3) 0.0482(13) Uani 1 1 d . U . . .
H33 H 0.6999 0.0553 0.3295 0.058 Uiso 1 1 calc R . . . .
C6 C 0.0144(5) 0.1555(4) -0.0046(3) 0.0530(14) Uani 1 1 d . U . . .
C3 C 0.0893(7) 0.4366(5) 0.0571(4) 0.0720(19) Uani 1 1 d . U . . .
H3A H 0.1334 0.4833 0.0332 0.086 Uiso 1 1 calc R . . . .
H3B H 0.0254 0.4576 0.0722 0.086 Uiso 1 1 calc R . . . .
C5 C 0.0849(6) 0.2144(5) -0.0490(3) 0.0611(16) Uani 1 1 d . U . . .
H5A H 0.1461 0.1873 -0.0609 0.073 Uiso 1 1 calc R . . . .
H5B H 0.0372 0.2188 -0.0990 0.073 Uiso 1 1 calc R . . . .
C42 C -0.0050(5) -0.0017(4) 0.3717(4) 0.0531(14) Uani 1 1 d . U . . .
H42 H -0.0040 -0.0384 0.4147 0.064 Uiso 1 1 calc R . . . .
C37 C 0.8267(6) 0.2518(5) 0.3035(5) 0.076(2) Uani 1 1 d . U . . .
H37A H 0.8333 0.1934 0.2813 0.113 Uiso 1 1 calc GR . . . .
H37B H 0.9012 0.2872 0.3316 0.113 Uiso 1 1 calc GR . . . .
H37C H 0.7974 0.2822 0.2617 0.113 Uiso 1 1 calc GR . . . .
C26 C 0.5603(8) 0.4513(5) 0.0932(5) 0.090(3) Uani 1 1 d . U . . .
H26A H 0.4887 0.4554 0.0618 0.135 Uiso 1 1 calc GR . . . .
H26B H 0.6194 0.5041 0.0922 0.135 Uiso 1 1 calc GR . . . .
H26C H 0.5520 0.4474 0.1469 0.135 Uiso 1 1 calc GR . . . .
C21 C 0.4960(6) 0.1895(5) -0.0128(4) 0.0686(18) Uani 1 1 d . U . . .
H21 H 0.4816 0.2156 -0.0617 0.082 Uiso 1 1 calc R . . . .
C24 C 0.5918(6) 0.3706(5) 0.0606(4) 0.0696(18) Uani 1 1 d . U . . .
H24 H 0.5952 0.3726 0.0047 0.084 Uiso 1 1 calc R . . . .
C23 C 0.4071(9) 0.1095(6) -0.0193(5) 0.102(3) Uani 1 1 d . U . . .
H23A H 0.4204 0.0817 0.0275 0.153 Uiso 1 1 calc GR . . . .
H23B H 0.4070 0.0680 -0.0651 0.153 Uiso 1 1 calc GR . . . .
H23C H 0.3340 0.1248 -0.0249 0.153 Uiso 1 1 calc GR . . . .
Li1 Li 0.4954(6) 0.2221(5) 0.1999(4) 0.0305(15) Uani 1 1 d . . . . .
C39 C 0.1535(8) -0.1020(5) 0.3416(5) 0.079(2) Uani 1 1 d . U . . .
H39 H 0.0964 -0.1365 0.2950 0.094 Uiso 1 1 calc R . . . .
C22 C 0.6139(9) 0.1719(8) -0.0028(6) 0.115(3) Uani 1 1 d . U . . .
H22A H 0.6705 0.2284 0.0042 0.172 Uiso 1 1 calc GR . . . .
H22B H 0.6186 0.1337 -0.0493 0.172 Uiso 1 1 calc GR . . . .
H22C H 0.6279 0.1425 0.0429 0.172 Uiso 1 1 calc GR . . . .
C27 C 0.0969(8) 0.5272(7) 0.2408(6) 0.082(3) Uani 0.869(12) 1 d . U P A 1
H27 H 0.0662 0.5620 0.2015 0.099 Uiso 0.869(12) 1 calc R . P A 1
C35 C 0.6656(8) 0.0514(6) 0.2091(5) 0.088(2) Uani 1 1 d . U . . .
H35A H 0.6048 0.0615 0.1701 0.133 Uiso 1 1 calc GR . . . .
H35B H 0.6760 -0.0083 0.1955 0.133 Uiso 1 1 calc GR . . . .
H35C H 0.7358 0.0955 0.2103 0.133 Uiso 1 1 calc GR . . . .
C28 C 0.0142(9) 0.4558(7) 0.2454(7) 0.099(3) Uani 0.869(12) 1 d . U P A 1
H28A H 0.0181 0.4044 0.2100 0.148 Uiso 0.869(12) 1 calc GR . P A 1
H28B H -0.0597 0.4690 0.2308 0.148 Uiso 0.869(12) 1 calc GR . P A 1
H28C H 0.0245 0.4426 0.2988 0.148 Uiso 0.869(12) 1 calc GR . P A 1
C29 C 0.1374(13) 0.5855(10) 0.3192(9) 0.142(5) Uani 0.869(12) 1 d . U P A 1
H29A H 0.1509 0.5488 0.3598 0.214 Uiso 0.869(12) 1 calc GR . P A 1
H29B H 0.0799 0.6168 0.3294 0.214 Uiso 0.869(12) 1 calc GR . P A 1
H29C H 0.2077 0.6289 0.3192 0.214 Uiso 0.869(12) 1 calc GR . P A 1
C30 C 0.2920(9) 0.5956(6) 0.1926(7) 0.102(3) Uani 1 1 d . U . . .
H30 H 0.3231 0.6299 0.2461 0.123 Uiso 1 1 calc R . . . .
C32 C 0.2462(11) 0.6589(7) 0.1481(8) 0.129(4) Uani 1 1 d . U . . .
H32A H 0.2472 0.6438 0.0930 0.193 Uiso 1 1 calc GR . . . .
H32B H 0.2926 0.7192 0.1678 0.193 Uiso 1 1 calc GR . . . .
H32C H 0.1685 0.6557 0.1540 0.193 Uiso 1 1 calc GR . . . .
C31 C 0.3917(12) 0.5834(8) 0.1643(8) 0.138(4) Uani 1 1 d . U . . .
H31A H 0.4380 0.5581 0.2024 0.207 Uiso 1 1 calc GR . . . .
H31B H 0.4358 0.6409 0.1566 0.207 Uiso 1 1 calc GR . . . .
H31C H 0.3685 0.5430 0.1147 0.207 Uiso 1 1 calc GR . . . .
C40 C 0.1369(12) -0.1545(8) 0.3976(8) 0.136(4) Uani 1 1 d . U . . .
H40A H 0.1736 -0.1202 0.4489 0.204 Uiso 1 1 calc GR . . . .
H40B H 0.1693 -0.2056 0.3886 0.204 Uiso 1 1 calc GR . . . .
H40C H 0.0558 -0.1755 0.3953 0.204 Uiso 1 1 calc GR . . . .
C41 C 0.2580(10) -0.1072(8) 0.3205(9) 0.140(4) Uani 1 1 d . U . . .
H41A H 0.2568 -0.0937 0.2674 0.210 Uiso 1 1 calc GR . . . .
H41B H 0.2689 -0.1672 0.3228 0.210 Uiso 1 1 calc GR . . . .
H41C H 0.3202 -0.0641 0.3566 0.210 Uiso 1 1 calc GR . . . .
C44 C -0.1011(8) -0.0487(8) 0.3067(6) 0.118(3) Uani 1 1 d . U . . .
H44A H -0.1033 -0.0141 0.2636 0.177 Uiso 1 1 calc GR . . . .
H44B H -0.1721 -0.0556 0.3251 0.177 Uiso 1 1 calc GR . . . .
H44C H -0.0908 -0.1074 0.2887 0.177 Uiso 1 1 calc GR . . . .
C25 C 0.7082(8) 0.3689(8) 0.1068(8) 0.131(4) Uani 1 1 d . U . . .
H25A H 0.7084 0.3771 0.1626 0.196 Uiso 1 1 calc GR . . . .
H25B H 0.7660 0.4168 0.0955 0.196 Uiso 1 1 calc GR . . . .
H25C H 0.7246 0.3117 0.0916 0.196 Uiso 1 1 calc GR . . . .


_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
Ce2 Br2 3.0727(5) . ?
Ce2 Br3 3.2923(5) . ?
Ce2 Br1 3.0941(5) . ?
Ce2 P4 3.2186(12) . ?
Ce2 N7 2.688(4) . ?
Ce2 N6 2.329(3) . ?
Ce2 N5 2.402(3) . ?
Ce2 N8 2.664(4) . ?
Ce2 Li1 3.673(7) . ?
Ce1 Br2 3.0797(5) . ?
Ce1 Br3 3.0620(5) . ?
Ce1 Br1 3.2733(5) . ?
Ce1 P2 3.2166(16) . ?
Ce1 N1 2.427(4) . ?
Ce1 N3 2.696(4) . ?
Ce1 N2 2.330(4) . ?
Ce1 N4 2.665(4) . ?
Ce1 Li1 3.679(8) . ?
Br3 Li1 2.494(7) . ?
Br1 Li1 2.508(8) . ?
P3 N5 1.673(3) . ?
P3 C36 1.870(5) . ?
P3 C33 1.867(5) . ?
P3 Li1 2.490(7) . ?
P1 N1 1.671(5) . ?
P1 C21 1.856(7) . ?
P1 C24 1.871(6) . ?
P1 Li1 2.498(7) . ?
P4 N6 1.658(4) . ?
P4 C42 1.868(6) . ?
P4 C39 1.852(7) . ?
P2 N2 1.676(6) . ?
P2 C27 1.798(9) . ?
P2 C30 1.867(10) . ?
N7 C20 1.341(6) . ?
N7 C16 1.347(6) . ?
N6 C13 1.441(6) . ?
N5 C11 1.467(5) . ?
N1 C1 1.461(6) . ?
N8 C14 1.478(6) . ?
N8 C12 1.463(6) . ?
N8 C15 1.470(6) . ?
N3 C10 1.358(7) . ?
N3 C6 1.331(7) . ?
C13 C14 1.517(8) . ?
N2 C3 1.448(8) . ?
N4 C4 1.472(9) . ?
N4 C2 1.477(8) . ?
N4 C5 1.451(8) . ?
C20 C19 1.368(7) . ?
C12 C11 1.515(6) . ?
C16 C15 1.490(7) . ?
C16 C17 1.391(7) . ?
C43 C42 1.522(9) . ?
C18 C19 1.368(9) . ?
C18 C17 1.376(9) . ?
C1 C2 1.511(9) . ?
C36 C38 1.516(8) . ?
C36 C37 1.514(8) . ?
C4 C3 1.510(11) . ?
C10 C9 1.371(8) . ?
C8 C7 1.391(10) . ?
C8 C9 1.364(10) . ?
C7 C6 1.394(8) . ?
C34 C33 1.511(9) . ?
C33 C35 1.532(9) . ?
C6 C5 1.506(9) . ?
C42 C44 1.494(11) . ?
C26 C24 1.487(12) . ?
C21 C23 1.452(11) . ?
C21 C22 1.531(12) . ?
C24 C25 1.536(12) . ?
C39 C40 1.365(13) . ?
C39 C41 1.429(14) . ?
C27 C28 1.360(14) . ?
C27 C29 1.510(16) . ?
C30 C32 1.475(13) . ?
C30 C31 1.457(15) . ?

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
Br2 Ce2 Br3 74.748(12) . . ?
Br2 Ce2 Br1 77.514(13) . . ?
Br2 Ce2 P4 78.90(3) . . ?
Br2 Ce2 Li1 96.02(12) . . ?
Br3 Ce2 Li1 41.52(12) . . ?
Br1 Ce2 Br3 71.950(12) . . ?
Br1 Ce2 P4 80.94(3) . . ?
Br1 Ce2 Li1 42.45(12) . . ?
P4 Ce2 Br3 145.47(2) . . ?
P4 Ce2 Li1 121.99(12) . . ?
N7 Ce2 Br2 79.85(8) . . ?
N7 Ce2 Br3 72.76(8) . . ?
N7 Ce2 Br1 141.91(8) . . ?
N7 Ce2 P4 123.92(8) . . ?
N7 Ce2 Li1 111.41(14) . . ?
N6 Ce2 Br2 94.17(9) . . ?
N6 Ce2 Br3 168.54(9) . . ?
N6 Ce2 Br1 108.98(10) . . ?
N6 Ce2 P4 29.60(10) . . ?
N6 Ce2 N7 102.83(13) . . ?
N6 Ce2 N5 106.74(12) . . ?
N6 Ce2 N8 64.96(13) . . ?
N6 Ce2 Li1 145.48(15) . . ?
N5 Ce2 Br2 158.51(8) . . ?
N5 Ce2 Br3 84.57(8) . . ?
N5 Ce2 Br1 90.76(8) . . ?
N5 Ce2 P4 117.38(9) . . ?
N5 Ce2 N7 99.75(12) . . ?
N5 Ce2 N8 66.42(11) . . ?
N5 Ce2 Li1 63.88(14) . . ?
N8 Ce2 Br2 129.43(8) . . ?
N8 Ce2 Br3 119.86(8) . . ?
N8 Ce2 Br1 151.42(8) . . ?
N8 Ce2 P4 94.12(9) . . ?
N8 Ce2 N7 62.83(12) . . ?
N8 Ce2 Li1 127.86(14) . . ?
Br2 Ce1 Br1 74.773(12) . . ?
Br2 Ce1 P2 78.28(3) . . ?
Br2 Ce1 Li1 95.77(10) . . ?
Br3 Ce1 Br2 78.060(13) . . ?
Br3 Ce1 Br1 72.612(12) . . ?
Br3 Ce1 P2 80.49(3) . . ?
Br3 Ce1 Li1 42.21(12) . . ?
Br1 Ce1 Li1 41.79(12) . . ?
P2 Ce1 Br1 145.10(3) . . ?
P2 Ce1 Li1 121.61(12) . . ?
N1 Ce1 Br2 157.76(10) . . ?
N1 Ce1 Br3 89.35(10) . . ?
N1 Ce1 Br1 84.05(10) . . ?
N1 Ce1 P2 117.99(10) . . ?
N1 Ce1 N3 101.62(14) . . ?
N1 Ce1 N4 66.71(15) . . ?
N1 Ce1 Li1 63.21(14) . . ?
N3 Ce1 Br2 79.57(10) . . ?
N3 Ce1 Br3 144.29(10) . . ?
N3 Ce1 Br1 74.86(10) . . ?
N3 Ce1 P2 121.41(11) . . ?
N3 Ce1 Li1 114.06(16) . . ?
N2 Ce1 Br2 94.46(13) . . ?
N2 Ce1 Br3 108.65(14) . . ?
N2 Ce1 Br1 168.81(14) . . ?
N2 Ce1 P2 30.11(13) . . ?
N2 Ce1 N1 106.99(16) . . ?
N2 Ce1 N3 100.51(18) . . ?
N2 Ce1 N4 64.82(17) . . ?
N2 Ce1 Li1 145.17(19) . . ?
N4 Ce1 Br2 130.26(11) . . ?
N4 Ce1 Br3 149.95(11) . . ?
N4 Ce1 Br1 119.82(11) . . ?
N4 Ce1 P2 94.53(11) . . ?
N4 Ce1 N3 62.44(15) . . ?
N4 Ce1 Li1 127.65(15) . . ?
Ce2 Br2 Ce1 93.261(13) . . ?
Ce1 Br3 Ce2 89.396(12) . . ?
Li1 Br3 Ce2 77.43(16) . . ?
Li1 Br3 Ce1 82.24(17) . . ?
Ce2 Br1 Ce1 89.193(12) . . ?
Li1 Br1 Ce2 81.19(16) . . ?
Li1 Br1 Ce1 77.80(17) . . ?
N5 P3 C36 106.4(2) . . ?
N5 P3 C33 107.6(2) . . ?
N5 P3 Li1 107.4(2) . . ?
C36 P3 Li1 118.0(2) . . ?
C33 P3 C36 101.0(3) . . ?
C33 P3 Li1 115.7(2) . . ?
N1 P1 C21 107.1(3) . . ?
N1 P1 C24 107.6(3) . . ?
N1 P1 Li1 106.3(2) . . ?
C21 P1 C24 101.2(3) . . ?
C21 P1 Li1 117.6(3) . . ?
C24 P1 Li1 116.5(3) . . ?
N6 P4 Ce2 43.94(12) . . ?
N6 P4 C42 106.9(2) . . ?
N6 P4 C39 107.8(3) . . ?
C42 P4 Ce2 131.4(2) . . ?
C39 P4 Ce2 123.4(3) . . ?
C39 P4 C42 100.3(3) . . ?
N2 P2 Ce1 44.24(15) . . ?
N2 P2 C27 110.1(4) . . ?
N2 P2 C30 109.3(4) . . ?
C27 P2 Ce1 134.8(3) . . ?
C27 P2 C30 96.8(5) . . ?
C30 P2 Ce1 124.8(4) . . ?
C20 N7 Ce2 122.9(3) . . ?
C20 N7 C16 117.8(4) . . ?
C16 N7 Ce2 119.2(3) . . ?
P4 N6 Ce2 106.45(18) . . ?
C13 N6 Ce2 128.4(3) . . ?
C13 N6 P4 125.1(3) . . ?
P3 N5 Ce2 120.84(17) . . ?
C11 N5 Ce2 122.5(3) . . ?
C11 N5 P3 116.6(3) . . ?
P1 N1 Ce1 121.67(19) . . ?
C1 N1 Ce1 121.5(3) . . ?
C1 N1 P1 116.8(4) . . ?
C14 N8 Ce2 107.9(3) . . ?
C12 N8 Ce2 104.3(3) . . ?
C12 N8 C14 111.1(4) . . ?
C12 N8 C15 111.2(4) . . ?
C15 N8 Ce2 112.2(3) . . ?
C15 N8 C14 110.0(4) . . ?
C10 N3 Ce1 123.3(3) . . ?
C6 N3 Ce1 118.8(4) . . ?
C6 N3 C10 117.7(5) . . ?
N6 C13 C14 108.7(4) . . ?
P2 N2 Ce1 105.7(2) . . ?
C3 N2 Ce1 128.8(4) . . ?
C3 N2 P2 125.5(4) . . ?
C4 N4 Ce1 107.9(4) . . ?
C4 N4 C2 111.0(5) . . ?
C2 N4 Ce1 103.7(3) . . ?
C5 N4 Ce1 111.3(3) . . ?
C5 N4 C4 110.7(5) . . ?
C5 N4 C2 111.9(5) . . ?
N7 C20 C19 123.4(5) . . ?
N8 C14 C13 110.9(4) . . ?
N8 C12 C11 112.3(4) . . ?
N5 C11 C12 109.8(4) . . ?
N7 C16 C15 116.9(4) . . ?
N7 C16 C17 121.3(5) . . ?
C17 C16 C15 121.6(5) . . ?
N8 C15 C16 112.7(4) . . ?
C19 C18 C17 118.8(5) . . ?
N1 C1 C2 110.3(5) . . ?
C18 C19 C20 119.1(5) . . ?
C38 C36 P3 109.0(4) . . ?
C37 C36 P3 112.5(5) . . ?
C37 C36 C38 110.6(5) . . ?
N4 C4 C3 112.2(6) . . ?
N3 C10 C9 122.6(6) . . ?
C9 C8 C7 119.1(6) . . ?
C8 C7 C6 118.3(6) . . ?
C18 C17 C16 119.6(5) . . ?
N4 C2 C1 111.9(5) . . ?
C8 C9 C10 119.5(6) . . ?
C34 C33 P3 109.8(4) . . ?
C34 C33 C35 110.0(6) . . ?
C35 C33 P3 109.4(5) . . ?
N3 C6 C7 122.7(6) . . ?
N3 C6 C5 116.5(5) . . ?
C7 C6 C5 120.7(6) . . ?
N2 C3 C4 107.9(5) . . ?
N4 C5 C6 111.7(5) . . ?
C43 C42 P4 110.0(4) . . ?
C44 C42 P4 111.7(6) . . ?
C44 C42 C43 110.9(7) . . ?
C23 C21 P1 107.6(5) . . ?
C23 C21 C22 113.1(8) . . ?
C22 C21 P1 112.4(6) . . ?
C26 C24 P1 109.3(5) . . ?
C26 C24 C25 108.7(8) . . ?
C25 C24 P1 110.2(5) . . ?
Ce2 Li1 Ce1 74.94(14) . . ?
Br3 Li1 Ce2 61.04(14) . . ?
Br3 Li1 Ce1 55.55(14) . . ?
Br3 Li1 Br1 97.3(3) . . ?
Br3 Li1 P1 98.8(3) . . ?
Br1 Li1 Ce2 56.36(13) . . ?
Br1 Li1 Ce1 60.42(15) . . ?
P3 Li1 Ce2 67.49(15) . . ?
P3 Li1 Ce1 142.1(3) . . ?
P3 Li1 Br3 100.1(2) . . ?
P3 Li1 Br1 100.4(2) . . ?
P3 Li1 P1 149.6(3) . . ?
P1 Li1 Ce2 143.0(3) . . ?
P1 Li1 Ce1 68.16(17) . . ?
P1 Li1 Br1 100.6(3) . . ?
C40 C39 P4 127.3(8) . . ?
C40 C39 C41 108.1(10) . . ?
C41 C39 P4 110.3(7) . . ?
C28 C27 P2 107.9(7) . . ?
C28 C27 C29 109.6(11) . . ?
C29 C27 P2 111.3(8) . . ?
C32 C30 P2 125.9(8) . . ?
C31 C30 P2 109.8(7) . . ?
C31 C30 C32 107.1(10) . . ?

_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 0.500 0.500 524.6 63.4 ?
2 -0.136 0.240 0.133 18.3 0.7 ?
3 0.136 0.760 0.867 18.3 0.3 ?


_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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1940016'
loop_
_audit_author_name
_audit_author_address
'Xiaoqing Xin'
;Nanjing University
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C38 H64 Br3 Ce N4 P2 Rh2, C38 H66 Br3 Ce N4 P2 Rh2'
_chemical_formula_sum            'C76 H130 Br6 Ce2 N8 P4 Rh4'
_chemical_formula_weight         2451.09
_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'
Br Br -0.9338 1.0006 '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'
Rh Rh -0.0162 2.8654 '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                   14.3545(4)
_cell_length_b                   19.2818(5)
_cell_length_c                   21.2924(6)
_cell_angle_alpha                91.3960(10)
_cell_angle_beta                 105.1060(10)
_cell_angle_gamma                109.6150(10)
_cell_volume                     5318.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9488
_cell_measurement_temperature    193
_cell_measurement_theta_max      53.79
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.439
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    9.845
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.3952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.5265.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67150
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.878
_diffrn_reflns_theta_min         1.884
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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                16540
_reflns_number_total             19351
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.666
_refine_diff_density_min         -3.443
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         19351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1224P)²+40.7404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C62(H62), C61(H61), C69(H69), C36(H36), C49(H49), C31(H31), C11(H11),
 C32(H32), C35(H35), C52(H52), C17(H17), C58(H58), C70(H70), C65(H65), C20(H20),
  C24(H24), C28(H28), C23(H23), C74(H74), C14(H14), C66(H66), C55(H55),
 C27(H27), C73(H73)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C42(H42A,H42B), C5(H5A,H5B), C43(H43A,H43B), C3(H3A,H3B), C2(H2A,
 H2B), C40(H40A,H40B), C1(H1A,H1B), C39(H39A,H39B), C38(H38A,H38B), C41(H41A,
 H41B), C63(H63A,H63B), C67(H67A,H67B), C37(H37A,H37B), C64(H64A,H64B),
 C68(H68A,H68B), C29(H29A,H29B), C30(H30A,H30B), C71(H71A,H71B), C72(H72A,H72B),
  C34(H34A,H34B), C26(H26A,H26B), C33(H33A,H33B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C48(H48), C45(H45), C7(H7), C10(H10), C47(H47), C9(H9), C46(H46), C76(H76),
 C8(H8), C75(H75)
2.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C22(H22A,H22B,H22C), C60(H60A,H60B,H60C), C50(H50A,H50B,
 H50C), C13(H13A,H13B,H13C), C54(H54A,H54B,H54C), C18(H18A,H18B,H18C), C53(H53A,
 H53B,H53C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C),
 C57(H57A,H57B,H57C), C21(H21A,H21B,H21C), C59(H59A,H59B,H59C), C56(H56A,H56B,
 H56C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce2 Ce 0.52867(3) 1.03774(2) 0.72841(2) 0.02946(13) Uani 1 1 d . . . . .
Ce1 Ce -0.05633(4) 0.47568(2) 0.26972(2) 0.03058(13) Uani 1 1 d . . . . .
Rh2 Rh -0.12549(5) 0.59702(3) 0.12957(3) 0.03352(16) Uani 1 1 d . . . . .
Rh3 Rh 0.66891(5) 0.92271(3) 0.83818(3) 0.03272(16) Uani 1 1 d . . . . .
Rh4 Rh 0.32105(5) 1.01668(4) 0.82463(3) 0.03341(16) Uani 1 1 d . . . . .
Rh1 Rh 0.17046(5) 0.45219(4) 0.21582(4) 0.04015(18) Uani 1 1 d . . . . .
Br6 Br 0.50061(10) 0.88715(6) 0.67598(6) 0.0580(3) Uani 1 1 d . . . . .
Br3 Br 0.15731(10) 0.55587(8) 0.34997(6) 0.0648(3) Uani 1 1 d . . . . .
Br2 Br -0.05353(11) 0.63243(7) 0.24974(6) 0.0659(3) Uani 1 1 d . . . . .
Br5 Br 0.29784(11) 0.96973(8) 0.71072(6) 0.0690(4) Uani 1 1 d . . . . .
Br4 Br 0.55866(11) 0.98983(8) 0.85829(6) 0.0659(3) Uani 1 1 d . . . . .
Br1 Br 0.01987(12) 0.48397(8) 0.15494(7) 0.0702(4) Uani 1 1 d . . . . .
P3 P 0.77910(16) 1.02875(12) 0.80903(10) 0.0321(4) Uani 1 1 d . . . . .
P2 P -0.26474(17) 0.49822(12) 0.14273(10) 0.0337(5) Uani 1 1 d . . . . .
P4 P 0.41238(17) 1.13827(12) 0.81006(11) 0.0348(5) Uani 1 1 d . . . . .
P1 P 0.06181(18) 0.34329(12) 0.24330(11) 0.0370(5) Uani 1 1 d . . . . .
N2 N -0.2359(5) 0.4557(4) 0.2073(3) 0.0335(15) Uani 1 1 d . . . . .
N4 N -0.1923(5) 0.3735(4) 0.3119(3) 0.0346(15) Uani 1 1 d . . . . .
N1 N -0.0313(6) 0.3560(4) 0.2673(4) 0.0390(17) Uani 1 1 d . . . . .
N8 N 0.6172(6) 1.1573(4) 0.6801(3) 0.0355(16) Uani 1 1 d . . . . .
N7 N 0.4589(6) 1.0410(4) 0.5989(3) 0.0395(17) Uani 1 1 d . . . . .
N5 N 0.7169(5) 1.0764(4) 0.7629(3) 0.0349(16) Uani 1 1 d . . . . .
N3 N -0.0838(6) 0.5106(4) 0.3843(3) 0.0418(18) Uani 1 1 d . . . . .
N6 N 0.4846(6) 1.1429(4) 0.7602(3) 0.0358(16) Uani 1 1 d . . . . .
C6 C -0.1267(7) 0.4560(5) 0.4160(4) 0.039(2) Uani 1 1 d . . . . .
C44 C 0.5202(8) 1.0902(5) 0.5707(4) 0.041(2) Uani 1 1 d . . . . .
C62 C 0.7875(7) 0.8788(5) 0.8691(5) 0.039(2) Uani 1 1 d . . . . .
H62 H 0.8575 0.9150 0.8715 0.046 Uiso 1 1 calc R . . . .
C61 C 0.7281(7) 0.8469(5) 0.8049(5) 0.042(2) Uani 1 1 d . . . . .
H61 H 0.7642 0.8643 0.7708 0.051 Uiso 1 1 calc R . . . .
C4 C -0.2900(7) 0.3871(5) 0.2944(5) 0.042(2) Uani 1 1 d . . . . .
H4A H -0.2831 0.4311 0.3227 0.051 Uiso 1 1 calc R . . . .
H4B H -0.3452 0.3439 0.3021 0.051 Uiso 1 1 calc R . . . .
C69 C 0.3739(8) 1.0299(5) 0.9277(4) 0.043(2) Uani 1 1 d . . . . .
H69 H 0.4409 1.0717 0.9470 0.052 Uiso 1 1 calc R . . . .
C36 C -0.2045(9) 0.5984(5) 0.0306(4) 0.048(3) Uani 1 1 d . . . . .
H36 H -0.2787 0.5653 0.0173 0.057 Uiso 1 1 calc R . . . .
C49 C 0.8698(7) 1.0936(5) 0.8833(4) 0.038(2) Uani 1 1 d . . . . .
H49 H 0.9203 1.1339 0.8677 0.046 Uiso 1 1 calc R . . . .
C42 C 0.5545(8) 1.2057(5) 0.6768(5) 0.043(2) Uani 1 1 d . . . . .
H42A H 0.5936 1.2552 0.6670 0.051 Uiso 1 1 calc R . . . .
H42B H 0.4902 1.1842 0.6404 0.051 Uiso 1 1 calc R . . . .
C31 C -0.0477(8) 0.7149(5) 0.1207(5) 0.046(2) Uani 1 1 d . . . . .
H31 H -0.0278 0.7482 0.1624 0.055 Uiso 1 1 calc R . . . .
C5 C -0.1549(8) 0.3787(5) 0.3845(4) 0.046(2) Uani 1 1 d . . . . .
H5A H -0.0938 0.3635 0.3967 0.056 Uiso 1 1 calc R . . . .
H5B H -0.2094 0.3442 0.4008 0.056 Uiso 1 1 calc R . . . .
C11 C 0.1298(9) 0.2987(5) 0.3063(5) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.1978 0.3066 0.2979 0.057 Uiso 1 1 calc R . . . .
C32 C 0.0225(8) 0.6797(5) 0.1192(5) 0.050(3) Uani 1 1 d . . . . .
H32 H 0.0830 0.6925 0.1592 0.060 Uiso 1 1 calc R . . . .
C43 C 0.6218(7) 1.1378(6) 0.6130(4) 0.042(2) Uani 1 1 d . . . . .
H43A H 0.6469 1.1839 0.5932 0.050 Uiso 1 1 calc R . . . .
H43B H 0.6714 1.1118 0.6161 0.050 Uiso 1 1 calc R . . . .
C3 C -0.3197(7) 0.4000(5) 0.2230(4) 0.040(2) Uani 1 1 d . . . . .
H3A H -0.3395 0.3530 0.1946 0.048 Uiso 1 1 calc R . . . .
H3B H -0.3802 0.4159 0.2141 0.048 Uiso 1 1 calc R . . . .
C35 C -0.1381(9) 0.5617(6) 0.0326(4) 0.047(2) Uani 1 1 d . . . . .
H35 H -0.1736 0.5069 0.0203 0.056 Uiso 1 1 calc R . . . .
C52 C 0.8694(7) 1.0080(6) 0.7676(5) 0.048(2) Uani 1 1 d . . . . .
H52 H 0.8897 0.9676 0.7891 0.057 Uiso 1 1 calc R . . . .
C17 C -0.3669(8) 0.5339(6) 0.1522(5) 0.050(2) Uani 1 1 d . . . . .
H17 H -0.4265 0.4903 0.1560 0.059 Uiso 1 1 calc R . . . .
C58 C 0.4944(8) 1.2018(5) 0.8876(5) 0.044(2) Uani 1 1 d . . . . .
H58 H 0.4577 1.1877 0.9219 0.053 Uiso 1 1 calc R . . . .
C48 C 0.3673(7) 0.9948(6) 0.5614(4) 0.043(2) Uani 1 1 d . . . . .
H48 H 0.3244 0.9589 0.5813 0.052 Uiso 1 1 calc R . . . .
C45 C 0.4895(9) 1.0940(6) 0.5023(4) 0.050(3) Uani 1 1 d . . . . .
H45 H 0.5333 1.1293 0.4824 0.060 Uiso 1 1 calc R . . . .
C2 C -0.2067(8) 0.3008(5) 0.2793(4) 0.042(2) Uani 1 1 d . . . . .
H2A H -0.2431 0.2966 0.2322 0.050 Uiso 1 1 calc R . . . .
H2B H -0.2503 0.2609 0.2988 0.050 Uiso 1 1 calc R . . . .
C70 C 0.2895(8) 1.0513(6) 0.9087(5) 0.047(2) Uani 1 1 d . . . . .
H70 H 0.3071 1.1062 0.9162 0.057 Uiso 1 1 calc R . . . .
C65 C 0.6006(9) 0.8419(6) 0.9033(6) 0.053(3) Uani 1 1 d . . . . .
H65 H 0.5663 0.8607 0.9316 0.064 Uiso 1 1 calc R . . . .
C20 C -0.3354(7) 0.4259(5) 0.0702(4) 0.040(2) Uani 1 1 d . . . . .
H20 H -0.3345 0.4520 0.0302 0.049 Uiso 1 1 calc R . . . .
C24 C 0.2849(9) 0.4068(6) 0.2191(6) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.2616 0.3524 0.2227 0.067 Uiso 1 1 calc R . . . .
C40 C 0.7228(7) 1.1949(5) 0.7257(4) 0.041(2) Uani 1 1 d . . . . .
H40A H 0.7620 1.2360 0.7053 0.049 Uiso 1 1 calc R . . . .
H40B H 0.7170 1.2166 0.7666 0.049 Uiso 1 1 calc R . . . .
C28 C 0.2681(9) 0.5689(5) 0.2146(6) 0.062(3) Uani 1 1 d . . . . .
H28 H 0.2310 0.6049 0.2088 0.074 Uiso 1 1 calc R . . . .
C51 C 0.8141(8) 1.1305(6) 0.9168(5) 0.052(3) Uani 1 1 d . . . . .
H51A H 0.7747 1.1533 0.8847 0.078 Uiso 1 1 calc GR . . . .
H51B H 0.8647 1.1688 0.9519 0.078 Uiso 1 1 calc GR . . . .
H51C H 0.7669 1.0933 0.9355 0.078 Uiso 1 1 calc GR . . . .
C7 C -0.1399(8) 0.4680(6) 0.4765(4) 0.049(2) Uani 1 1 d . . . . .
H7 H -0.1702 0.4275 0.4981 0.059 Uiso 1 1 calc R . . . .
C23 C 0.3108(8) 0.4518(6) 0.2801(6) 0.058(3) Uani 1 1 d . . . . .
H23 H 0.3028 0.4234 0.3182 0.069 Uiso 1 1 calc R . . . .
C10 C -0.0541(8) 0.5814(5) 0.4117(4) 0.044(2) Uani 1 1 d . . . . .
H10 H -0.0242 0.6210 0.3892 0.053 Uiso 1 1 calc R . . . .
C74 C 0.2580(9) 0.8986(5) 0.8424(5) 0.054(3) Uani 1 1 d . . . . .
H74 H 0.2644 0.8621 0.8112 0.065 Uiso 1 1 calc R . . . .
C22 C -0.2745(8) 0.3750(5) 0.0696(5) 0.047(2) Uani 1 1 d . . . . .
H22A H -0.2013 0.4049 0.0777 0.070 Uiso 1 1 calc GR . . . .
H22B H -0.3000 0.3447 0.0269 0.070 Uiso 1 1 calc GR . . . .
H22C H -0.2828 0.3425 0.1040 0.070 Uiso 1 1 calc GR . . . .
C1 C -0.1044(8) 0.2908(5) 0.2865(5) 0.045(2) Uani 1 1 d . . . . .
H1A H -0.0745 0.2848 0.3326 0.054 Uiso 1 1 calc R . . . .
H1B H -0.1155 0.2454 0.2585 0.054 Uiso 1 1 calc R . . . .
C14 C -0.0013(8) 0.2689(5) 0.1713(5) 0.044(2) Uani 1 1 d . . . . .
H14 H -0.0382 0.2224 0.1877 0.053 Uiso 1 1 calc R . . . .
C39 C 0.7805(7) 1.1436(5) 0.7424(5) 0.045(2) Uani 1 1 d . . . . .
H39A H 0.7999 1.1302 0.7037 0.054 Uiso 1 1 calc R . . . .
H39B H 0.8446 1.1685 0.7782 0.054 Uiso 1 1 calc R . . . .
C60 C 0.5966(7) 1.1889(6) 0.9105(5) 0.047(2) Uani 1 1 d . . . . .
H60A H 0.5832 1.1355 0.9094 0.070 Uiso 1 1 calc GR . . . .
H60B H 0.6330 1.2132 0.9554 0.070 Uiso 1 1 calc GR . . . .
H60C H 0.6392 1.2097 0.8815 0.070 Uiso 1 1 calc GR . . . .
C66 C 0.5421(8) 0.8176(6) 0.8383(6) 0.052(3) Uani 1 1 d . . . . .
H66 H 0.4726 0.8224 0.8280 0.062 Uiso 1 1 calc R . . . .
C50 C 0.9336(8) 1.0564(6) 0.9324(5) 0.053(3) Uani 1 1 d . . . . .
H50A H 0.8882 1.0214 0.9537 0.080 Uiso 1 1 calc GR . . . .
H50B H 0.9886 1.0946 0.9656 0.080 Uiso 1 1 calc GR . . . .
H50C H 0.9640 1.0298 0.9087 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.1553(10) 0.3415(7) 0.3749(6) 0.061(3) Uani 1 1 d . . . . .
H13A H 0.1746 0.3948 0.3715 0.092 Uiso 1 1 calc GR . . . .
H13B H 0.2129 0.3321 0.4052 0.092 Uiso 1 1 calc GR . . . .
H13C H 0.0947 0.3247 0.3913 0.092 Uiso 1 1 calc GR . . . .
C38 C -0.1138(12) 0.7382(6) 0.0629(6) 0.083(5) Uani 1 1 d . . . . .
H38A H -0.1524 0.7648 0.0796 0.099 Uiso 1 1 calc R . . . .
H38B H -0.0678 0.7734 0.0413 0.099 Uiso 1 1 calc R . . . .
C41 C 0.5278(9) 1.2145(5) 0.7383(5) 0.050(2) Uani 1 1 d . . . . .
H41A H 0.5905 1.2458 0.7727 0.060 Uiso 1 1 calc R . . . .
H41B H 0.4771 1.2400 0.7311 0.060 Uiso 1 1 calc R . . . .
C54 C 0.9687(8) 1.0722(6) 0.7702(6) 0.054(3) Uani 1 1 d . . . . .
H54A H 0.9515 1.1115 0.7470 0.080 Uiso 1 1 calc GR . . . .
H54B H 1.0110 1.0543 0.7491 0.080 Uiso 1 1 calc GR . . . .
H54C H 1.0073 1.0917 0.8159 0.080 Uiso 1 1 calc GR . . . .
C47 C 0.3332(8) 0.9972(6) 0.4959(5) 0.050(2) Uani 1 1 d . . . . .
H47 H 0.2663 0.9650 0.4713 0.060 Uiso 1 1 calc R . . . .
C18 C -0.4075(9) 0.5710(7) 0.0942(6) 0.065(3) Uani 1 1 d . . . . .
H18A H -0.3532 0.6174 0.0922 0.097 Uiso 1 1 calc GR . . . .
H18B H -0.4672 0.5818 0.0995 0.097 Uiso 1 1 calc GR . . . .
H18C H -0.4282 0.5377 0.0535 0.097 Uiso 1 1 calc GR . . . .
C55 C 0.3179(9) 1.1841(6) 0.7744(5) 0.054(3) Uani 1 1 d . . . . .
H55 H 0.3586 1.2360 0.7696 0.065 Uiso 1 1 calc R . . . .
C9 C -0.0665(9) 0.5969(6) 0.4718(5) 0.054(3) Uani 1 1 d . . . . .
H9 H -0.0463 0.6470 0.4900 0.065 Uiso 1 1 calc R . . . .
C53 C 0.8070(8) 0.9764(6) 0.6952(5) 0.052(3) Uani 1 1 d . . . . .
H53A H 0.7355 0.9472 0.6931 0.078 Uiso 1 1 calc GR . . . .
H53B H 0.8380 0.9447 0.6781 0.078 Uiso 1 1 calc GR . . . .
H53C H 0.8083 1.0174 0.6688 0.078 Uiso 1 1 calc GR . . . .
C16 C 0.0769(10) 0.2530(6) 0.1420(6) 0.061(3) Uani 1 1 d . . . . .
H16A H 0.1047 0.2937 0.1177 0.092 Uiso 1 1 calc GR . . . .
H16B H 0.0429 0.2065 0.1122 0.092 Uiso 1 1 calc GR . . . .
H16C H 0.1332 0.2485 0.1773 0.092 Uiso 1 1 calc GR . . . .
C15 C -0.0821(8) 0.2875(6) 0.1197(5) 0.054(3) Uani 1 1 d . . . . .
H15A H -0.1314 0.2969 0.1400 0.081 Uiso 1 1 calc GR . . . .
H15B H -0.1188 0.2457 0.0848 0.081 Uiso 1 1 calc GR . . . .
H15C H -0.0483 0.3318 0.1011 0.081 Uiso 1 1 calc GR . . . .
C46 C 0.3953(9) 1.0460(7) 0.4656(5) 0.055(3) Uani 1 1 d . . . . .
H46 H 0.3734 1.0466 0.4195 0.066 Uiso 1 1 calc R . . . .
C63 C 0.7832(8) 0.8430(7) 0.9313(6) 0.057(3) Uani 1 1 d . . . . .
H63A H 0.8153 0.8048 0.9328 0.068 Uiso 1 1 calc R . . . .
H63B H 0.8250 0.8812 0.9694 0.068 Uiso 1 1 calc R . . . .
C27 C 0.2588(9) 0.5269(5) 0.1554(6) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.2151 0.5376 0.1147 0.063 Uiso 1 1 calc R . . . .
C12 C 0.0818(10) 0.2158(6) 0.3085(6) 0.060(3) Uani 1 1 d . . . . .
H12A H 0.0126 0.2042 0.3138 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.1249 0.2010 0.3456 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.0770 0.1886 0.2676 0.090 Uiso 1 1 calc GR . . . .
C67 C 0.5472(9) 0.7582(6) 0.7936(7) 0.067(3) Uani 1 1 d . . . . .
H67A H 0.5192 0.7098 0.8093 0.081 Uiso 1 1 calc R . . . .
H67B H 0.5019 0.7564 0.7492 0.081 Uiso 1 1 calc R . . . .
C57 C 0.2498(9) 1.1889(7) 0.8172(7) 0.064(3) Uani 1 1 d . . . . .
H57A H 0.2044 1.1389 0.8200 0.096 Uiso 1 1 calc GR . . . .
H57B H 0.2079 1.2182 0.7979 0.096 Uiso 1 1 calc GR . . . .
H57C H 0.2932 1.2128 0.8612 0.096 Uiso 1 1 calc GR . . . .
C21 C -0.4487(8) 0.3801(6) 0.0638(5) 0.053(3) Uani 1 1 d . . . . .
H21A H -0.4523 0.3488 0.0994 0.080 Uiso 1 1 calc GR . . . .
H21B H -0.4799 0.3486 0.0215 0.080 Uiso 1 1 calc GR . . . .
H21C H -0.4864 0.4136 0.0666 0.080 Uiso 1 1 calc GR . . . .
C59 C 0.5149(9) 1.2844(6) 0.8822(6) 0.059(3) Uani 1 1 d . . . . .
H59A H 0.5551 1.3007 0.8510 0.089 Uiso 1 1 calc GR . . . .
H59B H 0.5538 1.3131 0.9253 0.089 Uiso 1 1 calc GR . . . .
H59C H 0.4491 1.2923 0.8669 0.089 Uiso 1 1 calc GR . . . .
C73 C 0.1774(9) 0.9228(6) 0.8183(6) 0.056(3) Uani 1 1 d . . . . .
H73 H 0.1344 0.9005 0.7726 0.068 Uiso 1 1 calc R . . . .
C76 C 0.3692(10) 0.9560(7) 0.9535(6) 0.063(3) Uani 1 1 d . . . . .
H76 H 0.4138 0.9544 0.9946 0.076 Uiso 1 1 calc R . . . .
C37 C -0.1874(12) 0.6764(6) 0.0140(7) 0.086(5) Uani 1 1 d . . . . .
H37A H -0.1646 0.6806 -0.0263 0.104 Uiso 1 1 calc R . . . .
H37B H -0.2549 0.6831 0.0030 0.104 Uiso 1 1 calc R . . . .
C64 C 0.6764(9) 0.8076(7) 0.9384(5) 0.054(3) Uani 1 1 d . . . . .
H64A H 0.6500 0.7543 0.9213 0.065 Uiso 1 1 calc R . . . .
H64B H 0.6804 0.8110 0.9855 0.065 Uiso 1 1 calc R . . . .
C68 C 0.6518(10) 0.7678(6) 0.7883(7) 0.068(3) Uani 1 1 d . . . . .
H68A H 0.6454 0.7496 0.7430 0.082 Uiso 1 1 calc R . . . .
H68B H 0.6800 0.7364 0.8179 0.082 Uiso 1 1 calc R . . . .
C56 C 0.2541(11) 1.1454(8) 0.7064(7) 0.083(4) Uani 1 1 d . . . . .
H56A H 0.2999 1.1393 0.6813 0.124 Uiso 1 1 calc GR . . . .
H56B H 0.2153 1.1754 0.6841 0.124 Uiso 1 1 calc GR . . . .
H56C H 0.2059 1.0966 0.7096 0.124 Uiso 1 1 calc GR . . . .
C19 C -0.3291(10) 0.5867(7) 0.2156(6) 0.069(3) Uani 1 1 d . . . . .
H19A H -0.3069 0.5615 0.2529 0.103 Uiso 1 1 calc GR . . . .
H19B H -0.3853 0.6021 0.2211 0.103 Uiso 1 1 calc GR . . . .
H19C H -0.2710 0.6305 0.2134 0.103 Uiso 1 1 calc GR . . . .
C29 C 0.3640(10) 0.5903(6) 0.2739(7) 0.073(4) Uani 1 1 d . . . . .
H29A H 0.4223 0.6271 0.2624 0.088 Uiso 1 1 calc R . . . .
H29B H 0.3507 0.6146 0.3104 0.088 Uiso 1 1 calc R . . . .
C30 C 0.3955(10) 0.5275(7) 0.2972(7) 0.073(4) Uani 1 1 d . . . . .
H30A H 0.4245 0.5373 0.3455 0.088 Uiso 1 1 calc R . . . .
H30B H 0.4514 0.5261 0.2787 0.088 Uiso 1 1 calc R . . . .
C8 C -0.1080(9) 0.5405(6) 0.5054(5) 0.052(3) Uani 1 1 d . . . . .
H8 H -0.1148 0.5507 0.5475 0.063 Uiso 1 1 calc R . . . .
C75 C 0.2968(13) 0.8903(7) 0.9146(7) 0.088(5) Uani 1 1 d . . . . .
H75 H 0.2742 0.8447 0.9319 0.106 Uiso 1 1 calc R . . . .
C71 C 0.1840(9) 1.0077(8) 0.9117(7) 0.075(4) Uani 1 1 d . . . . .
H71A H 0.1902 0.9882 0.9546 0.090 Uiso 1 1 calc R . . . .
H71B H 0.1457 1.0420 0.9107 0.090 Uiso 1 1 calc R . . . .
C72 C 0.1211(11) 0.9448(9) 0.8600(9) 0.100(6) Uani 1 1 d . . . . .
H72A H 0.0645 0.9577 0.8313 0.120 Uiso 1 1 calc R . . . .
H72B H 0.0892 0.9013 0.8810 0.120 Uiso 1 1 calc R . . . .
C34 C -0.0341(12) 0.5915(7) 0.0177(6) 0.076(4) Uani 1 1 d . . . . .
H34A H -0.0038 0.5521 0.0226 0.092 Uiso 1 1 calc R . . . .
H34B H -0.0474 0.6001 -0.0289 0.092 Uiso 1 1 calc R . . . .
C26 C 0.3431(10) 0.5009(8) 0.1452(7) 0.070(3) Uani 1 1 d . . . . .
H26A H 0.3401 0.4990 0.0982 0.084 Uiso 1 1 calc R . . . .
H26B H 0.4112 0.5373 0.1702 0.084 Uiso 1 1 calc R . . . .
C33 C 0.0425(10) 0.6585(8) 0.0563(7) 0.080(4) Uani 1 1 d . . . . .
H33A H 0.0465 0.6998 0.0292 0.096 Uiso 1 1 calc R . . . .
H33B H 0.1105 0.6525 0.0674 0.096 Uiso 1 1 calc R . . . .
C25 C 0.3340(11) 0.4273(7) 0.1662(8) 0.079(4) Uani 1 1 d . . . . .
H25A H 0.4040 0.4248 0.1807 0.095 Uiso 1 1 calc R . . . .
H25B H 0.2941 0.3895 0.1276 0.095 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce2 Br6 2.9432(12) . ?
Ce2 Br5 3.0411(15) . ?
Ce2 Br4 2.9082(14) . ?
Ce2 N8 2.611(7) . ?
Ce2 N7 2.687(7) . ?
Ce2 N5 2.446(7) . ?
Ce2 N6 2.447(7) . ?
Ce1 Br3 2.9448(13) . ?
Ce1 Br2 3.0509(14) . ?
Ce1 Br1 2.9139(14) . ?
Ce1 N2 2.466(7) . ?
Ce1 N4 2.630(7) . ?
Ce1 N1 2.453(8) . ?
Ce1 N3 2.676(8) . ?
Rh2 Br2 2.4787(13) . ?
Rh2 P2 2.338(2) . ?
Rh2 C36 2.122(9) . ?
Rh2 C31 2.209(9) . ?
Rh2 C32 2.256(9) . ?
Rh2 C35 2.101(9) . ?
Rh3 Br4 2.4626(15) . ?
Rh3 P3 2.339(2) . ?
Rh3 C62 2.112(8) . ?
Rh3 C61 2.111(9) . ?
Rh3 C65 2.258(10) . ?
Rh3 C66 2.224(9) . ?
Rh4 Br5 2.4663(14) . ?
Rh4 P4 2.344(2) . ?
Rh4 C69 2.105(9) . ?
Rh4 C70 2.102(9) . ?
Rh4 C74 2.232(10) . ?
Rh4 C73 2.210(10) . ?
Rh1 Br1 2.4891(17) . ?
Rh1 P1 2.350(2) . ?
Rh1 C24 2.092(10) . ?
Rh1 C28 2.221(9) . ?
Rh1 C23 2.123(11) . ?
Rh1 C27 2.248(10) . ?
P3 N5 1.657(7) . ?
P3 C49 1.870(9) . ?
P3 C52 1.883(10) . ?
P2 N2 1.649(7) . ?
P2 C17 1.869(11) . ?
P2 C20 1.868(9) . ?
P4 N6 1.651(8) . ?
P4 C58 1.879(9) . ?
P4 C55 1.870(11) . ?
P1 N1 1.636(8) . ?
P1 C11 1.852(10) . ?
P1 C14 1.877(9) . ?
N2 C3 1.440(11) . ?
N4 C4 1.468(12) . ?
N4 C5 1.487(11) . ?
N4 C2 1.472(11) . ?
N1 C1 1.488(11) . ?
N8 C42 1.490(12) . ?
N8 C43 1.491(11) . ?
N8 C40 1.492(12) . ?
N7 C44 1.335(12) . ?
N7 C48 1.338(12) . ?
N5 C39 1.464(10) . ?
N3 C6 1.326(11) . ?
N3 C10 1.353(12) . ?
N6 C41 1.454(12) . ?
C6 C5 1.497(13) . ?
C6 C7 1.375(13) . ?
C44 C43 1.468(13) . ?
C44 C45 1.419(12) . ?
C62 C61 1.404(13) . ?
C62 C63 1.514(14) . ?
C61 C68 1.517(14) . ?
C4 C3 1.519(12) . ?
C69 C70 1.374(15) . ?
C69 C76 1.526(15) . ?
C36 C35 1.359(16) . ?
C36 C37 1.507(14) . ?
C49 C51 1.521(14) . ?
C49 C50 1.556(13) . ?
C42 C41 1.478(13) . ?
C31 C32 1.398(16) . ?
C31 C38 1.523(15) . ?
C11 C13 1.551(15) . ?
C11 C12 1.523(14) . ?
C32 C33 1.515(15) . ?
C35 C34 1.529(17) . ?
C52 C54 1.529(13) . ?
C52 C53 1.555(14) . ?
C17 C18 1.526(15) . ?
C17 C19 1.527(15) . ?
C58 C60 1.527(14) . ?
C58 C59 1.532(14) . ?
C48 C47 1.360(13) . ?
C45 C46 1.367(16) . ?
C2 C1 1.514(15) . ?
C70 C71 1.485(15) . ?
C65 C66 1.393(16) . ?
C65 C64 1.504(15) . ?
C20 C22 1.520(14) . ?
C20 C21 1.536(13) . ?
C24 C23 1.433(17) . ?
C24 C25 1.472(18) . ?
C40 C39 1.485(14) . ?
C28 C27 1.432(16) . ?
C28 C29 1.533(18) . ?
C7 C8 1.386(15) . ?
C23 C30 1.515(15) . ?
C10 C9 1.376(13) . ?
C74 C73 1.372(17) . ?
C74 C75 1.524(17) . ?
C14 C16 1.526(14) . ?
C14 C15 1.521(15) . ?
C66 C67 1.504(17) . ?
C38 C37 1.463(16) . ?
C47 C46 1.365(16) . ?
C55 C57 1.520(16) . ?
C55 C56 1.514(16) . ?
C9 C8 1.370(15) . ?
C63 C64 1.504(15) . ?
C27 C26 1.518(16) . ?
C67 C68 1.484(18) . ?
C73 C72 1.485(17) . ?
C76 C75 1.410(17) . ?
C29 C30 1.481(18) . ?
C71 C72 1.477(19) . ?
C34 C33 1.442(17) . ?
C26 C25 1.472(19) . ?

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
Br6 Ce2 Br5 83.01(4) . . ?
Br4 Ce2 Br6 87.97(4) . . ?
Br4 Ce2 Br5 87.31(4) . . ?
N8 Ce2 Br6 123.60(16) . . ?
N8 Ce2 Br5 124.52(17) . . ?
N8 Ce2 Br4 134.75(16) . . ?
N8 Ce2 N7 62.3(2) . . ?
N7 Ce2 Br6 78.63(17) . . ?
N7 Ce2 Br5 80.58(17) . . ?
N7 Ce2 Br4 162.88(18) . . ?
N5 Ce2 Br6 93.20(17) . . ?
N5 Ce2 Br5 167.39(16) . . ?
N5 Ce2 Br4 80.52(17) . . ?
N5 Ce2 N8 67.5(2) . . ?
N5 Ce2 N7 110.6(2) . . ?
N5 Ce2 N6 107.4(2) . . ?
N6 Ce2 Br6 159.38(18) . . ?
N6 Ce2 Br5 76.61(18) . . ?
N6 Ce2 Br4 94.08(17) . . ?
N6 Ce2 N8 67.8(2) . . ?
N6 Ce2 N7 94.8(2) . . ?
Br3 Ce1 Br2 82.65(4) . . ?
Br1 Ce1 Br3 88.37(4) . . ?
Br1 Ce1 Br2 84.94(4) . . ?
N2 Ce1 Br3 158.57(17) . . ?
N2 Ce1 Br2 76.61(16) . . ?
N2 Ce1 Br1 95.07(16) . . ?
N2 Ce1 N4 67.2(2) . . ?
N2 Ce1 N3 93.5(2) . . ?
N4 Ce1 Br3 123.34(15) . . ?
N4 Ce1 Br2 126.06(16) . . ?
N4 Ce1 Br1 135.18(16) . . ?
N4 Ce1 N3 62.5(2) . . ?
N1 Ce1 Br3 93.05(18) . . ?
N1 Ce1 Br2 165.67(17) . . ?
N1 Ce1 Br1 81.26(17) . . ?
N1 Ce1 N2 108.4(2) . . ?
N1 Ce1 N4 67.6(2) . . ?
N1 Ce1 N3 110.5(2) . . ?
N3 Ce1 Br3 78.16(17) . . ?
N3 Ce1 Br2 82.06(17) . . ?
N3 Ce1 Br1 162.33(17) . . ?
P2 Rh2 Br2 91.56(6) . . ?
C36 Rh2 Br2 159.8(3) . . ?
C36 Rh2 P2 92.3(3) . . ?
C36 Rh2 C31 81.1(4) . . ?
C36 Rh2 C32 91.6(4) . . ?
C31 Rh2 Br2 86.4(3) . . ?
C31 Rh2 P2 152.5(3) . . ?
C31 Rh2 C32 36.5(4) . . ?
C32 Rh2 Br2 87.7(3) . . ?
C32 Rh2 P2 170.9(3) . . ?
C35 Rh2 Br2 160.3(3) . . ?
C35 Rh2 P2 97.6(3) . . ?
C35 Rh2 C36 37.5(4) . . ?
C35 Rh2 C31 93.2(4) . . ?
C35 Rh2 C32 80.5(4) . . ?
P3 Rh3 Br4 91.57(7) . . ?
C62 Rh3 Br4 152.9(3) . . ?
C62 Rh3 P3 92.4(3) . . ?
C62 Rh3 C65 80.6(4) . . ?
C62 Rh3 C66 94.9(4) . . ?
C61 Rh3 Br4 165.6(3) . . ?
C61 Rh3 P3 96.6(3) . . ?
C61 Rh3 C62 38.8(4) . . ?
C61 Rh3 C65 90.5(4) . . ?
C61 Rh3 C66 81.1(4) . . ?
C65 Rh3 Br4 86.1(3) . . ?
C65 Rh3 P3 158.7(3) . . ?
C66 Rh3 Br4 87.9(3) . . ?
C66 Rh3 P3 165.0(3) . . ?
C66 Rh3 C65 36.2(4) . . ?
P4 Rh4 Br5 92.11(7) . . ?
C69 Rh4 Br5 158.0(3) . . ?
C69 Rh4 P4 97.1(3) . . ?
C69 Rh4 C74 80.4(4) . . ?
C69 Rh4 C73 94.7(4) . . ?
C70 Rh4 Br5 161.2(3) . . ?
C70 Rh4 P4 93.1(3) . . ?
C70 Rh4 C69 38.1(4) . . ?
C70 Rh4 C74 90.2(4) . . ?
C70 Rh4 C73 81.4(4) . . ?
C74 Rh4 Br5 87.4(3) . . ?
C74 Rh4 P4 171.0(3) . . ?
C73 Rh4 Br5 85.8(3) . . ?
C73 Rh4 P4 152.9(3) . . ?
C73 Rh4 C74 36.0(4) . . ?
P1 Rh1 Br1 91.46(7) . . ?
C24 Rh1 Br1 151.7(4) . . ?
C24 Rh1 P1 92.2(3) . . ?
C24 Rh1 C28 96.4(5) . . ?
C24 Rh1 C23 39.8(5) . . ?
C24 Rh1 C27 80.1(4) . . ?
C28 Rh1 Br1 87.3(4) . . ?
C28 Rh1 P1 164.1(3) . . ?
C28 Rh1 C27 37.4(4) . . ?
C23 Rh1 Br1 165.8(3) . . ?
C23 Rh1 P1 96.8(3) . . ?
C23 Rh1 C28 81.6(5) . . ?
C23 Rh1 C27 90.2(4) . . ?
C27 Rh1 Br1 86.3(3) . . ?
C27 Rh1 P1 158.4(3) . . ?
Rh2 Br2 Ce1 91.02(4) . . ?
Rh4 Br5 Ce2 91.24(4) . . ?
Rh3 Br4 Ce2 92.84(5) . . ?
Rh1 Br1 Ce1 91.36(5) . . ?
N5 P3 Rh3 113.2(3) . . ?
N5 P3 C49 106.9(4) . . ?
N5 P3 C52 109.5(4) . . ?
C49 P3 Rh3 111.1(3) . . ?
C49 P3 C52 102.6(4) . . ?
C52 P3 Rh3 112.9(4) . . ?
N2 P2 Rh2 114.3(3) . . ?
N2 P2 C17 107.1(4) . . ?
N2 P2 C20 107.8(4) . . ?
C17 P2 Rh2 109.0(3) . . ?
C17 P2 C20 102.2(5) . . ?
C20 P2 Rh2 115.4(3) . . ?
N6 P4 Rh4 113.6(3) . . ?
N6 P4 C58 108.4(4) . . ?
N6 P4 C55 107.6(5) . . ?
C58 P4 Rh4 115.3(3) . . ?
C55 P4 Rh4 108.7(4) . . ?
C55 P4 C58 102.4(5) . . ?
N1 P1 Rh1 112.8(3) . . ?
N1 P1 C11 108.4(5) . . ?
N1 P1 C14 106.6(4) . . ?
C11 P1 Rh1 114.2(4) . . ?
C11 P1 C14 103.0(5) . . ?
C14 P1 Rh1 111.2(3) . . ?
P2 N2 Ce1 122.4(4) . . ?
C3 N2 Ce1 119.8(5) . . ?
C3 N2 P2 117.5(6) . . ?
C4 N4 Ce1 108.8(5) . . ?
C4 N4 C5 108.6(7) . . ?
C4 N4 C2 110.1(7) . . ?
C5 N4 Ce1 109.3(5) . . ?
C2 N4 Ce1 107.8(5) . . ?
C2 N4 C5 112.2(7) . . ?
P1 N1 Ce1 122.8(4) . . ?
C1 N1 Ce1 119.7(6) . . ?
C1 N1 P1 117.5(6) . . ?
C42 N8 Ce2 107.7(5) . . ?
C42 N8 C43 109.6(7) . . ?
C42 N8 C40 110.4(7) . . ?
C43 N8 Ce2 110.4(5) . . ?
C43 N8 C40 111.2(7) . . ?
C40 N8 Ce2 107.4(5) . . ?
C44 N7 Ce2 117.9(6) . . ?
C44 N7 C48 118.7(8) . . ?
C48 N7 Ce2 123.4(6) . . ?
P3 N5 Ce2 122.8(3) . . ?
C39 N5 Ce2 120.6(6) . . ?
C39 N5 P3 116.6(6) . . ?
C6 N3 Ce1 118.5(6) . . ?
C6 N3 C10 118.8(8) . . ?
C10 N3 Ce1 122.7(6) . . ?
P4 N6 Ce2 122.8(4) . . ?
C41 N6 Ce2 119.9(6) . . ?
C41 N6 P4 117.2(6) . . ?
N3 C6 C5 116.4(8) . . ?
N3 C6 C7 122.9(9) . . ?
C7 C6 C5 120.5(8) . . ?
N7 C44 C43 117.1(8) . . ?
N7 C44 C45 121.0(9) . . ?
C45 C44 C43 121.9(9) . . ?
C61 C62 Rh3 70.5(5) . . ?
C61 C62 C63 126.8(9) . . ?
C63 C62 Rh3 111.8(6) . . ?
C62 C61 Rh3 70.6(5) . . ?
C62 C61 C68 123.3(10) . . ?
C68 C61 Rh3 113.6(7) . . ?
N4 C4 C3 111.0(7) . . ?
C70 C69 Rh4 70.8(6) . . ?
C70 C69 C76 123.3(9) . . ?
C76 C69 Rh4 111.2(7) . . ?
C35 C36 Rh2 70.4(5) . . ?
C35 C36 C37 125.5(12) . . ?
C37 C36 Rh2 111.8(7) . . ?
C51 C49 P3 111.4(6) . . ?
C51 C49 C50 111.5(8) . . ?
C50 C49 P3 113.1(7) . . ?
C41 C42 N8 112.8(8) . . ?
C32 C31 Rh2 73.6(5) . . ?
C32 C31 C38 127.5(11) . . ?
C38 C31 Rh2 109.7(7) . . ?
N4 C5 C6 111.3(8) . . ?
C13 C11 P1 109.3(7) . . ?
C12 C11 P1 119.1(8) . . ?
C12 C11 C13 109.9(9) . . ?
C31 C32 Rh2 69.9(6) . . ?
C31 C32 C33 122.7(11) . . ?
C33 C32 Rh2 110.6(7) . . ?
C44 C43 N8 111.6(7) . . ?
N2 C3 C4 111.4(7) . . ?
C36 C35 Rh2 72.1(5) . . ?
C36 C35 C34 126.3(10) . . ?
C34 C35 Rh2 111.6(7) . . ?
C54 C52 P3 116.7(8) . . ?
C54 C52 C53 110.1(8) . . ?
C53 C52 P3 107.4(7) . . ?
C18 C17 P2 114.0(8) . . ?
C18 C17 C19 110.0(10) . . ?
C19 C17 P2 110.8(8) . . ?
C60 C58 P4 109.1(6) . . ?
C60 C58 C59 109.8(8) . . ?
C59 C58 P4 114.8(7) . . ?
N7 C48 C47 122.7(9) . . ?
C46 C45 C44 118.6(10) . . ?
N4 C2 C1 111.4(7) . . ?
C69 C70 Rh4 71.1(5) . . ?
C69 C70 C71 125.3(11) . . ?
C71 C70 Rh4 112.6(8) . . ?
C66 C65 Rh3 70.6(6) . . ?
C66 C65 C64 122.0(10) . . ?
C64 C65 Rh3 110.7(7) . . ?
C22 C20 P2 108.2(6) . . ?
C22 C20 C21 110.3(8) . . ?
C21 C20 P2 116.9(7) . . ?
C23 C24 Rh1 71.3(6) . . ?
C23 C24 C25 125.7(10) . . ?
C25 C24 Rh1 112.3(9) . . ?
C39 C40 N8 112.5(7) . . ?
C27 C28 Rh1 72.4(6) . . ?
C27 C28 C29 122.6(12) . . ?
C29 C28 Rh1 108.3(7) . . ?
C6 C7 C8 118.6(9) . . ?
C24 C23 Rh1 69.0(6) . . ?
C24 C23 C30 122.1(11) . . ?
C30 C23 Rh1 113.4(8) . . ?
N3 C10 C9 120.9(9) . . ?
C73 C74 Rh4 71.2(6) . . ?
C73 C74 C75 123.0(12) . . ?
C75 C74 Rh4 110.9(7) . . ?
N1 C1 C2 110.6(8) . . ?
C16 C14 P1 112.5(7) . . ?
C15 C14 P1 111.0(7) . . ?
C15 C14 C16 111.5(9) . . ?
N5 C39 C40 110.2(8) . . ?
C65 C66 Rh3 73.2(6) . . ?
C65 C66 C67 126.6(11) . . ?
C67 C66 Rh3 108.0(7) . . ?
C37 C38 C31 114.0(10) . . ?
N6 C41 C42 111.1(8) . . ?
C48 C47 C46 119.7(10) . . ?
C57 C55 P4 114.1(8) . . ?
C56 C55 P4 109.4(8) . . ?
C56 C55 C57 111.5(11) . . ?
C8 C9 C10 120.3(10) . . ?
C47 C46 C45 119.2(9) . . ?
C64 C63 C62 114.7(8) . . ?
C28 C27 Rh1 70.3(6) . . ?
C28 C27 C26 123.3(11) . . ?
C26 C27 Rh1 110.4(8) . . ?
C68 C67 C66 115.3(9) . . ?
C74 C73 Rh4 72.9(6) . . ?
C74 C73 C72 123.4(13) . . ?
C72 C73 Rh4 109.0(7) . . ?
C75 C76 C69 118.2(10) . . ?
C38 C37 C36 118.6(10) . . ?
C65 C64 C63 114.1(9) . . ?
C67 C68 C61 114.9(9) . . ?
C30 C29 C28 114.8(9) . . ?
C29 C30 C23 115.7(10) . . ?
C9 C8 C7 118.4(9) . . ?
C76 C75 C74 114.4(11) . . ?
C72 C71 C70 117.3(10) . . ?
C71 C72 C73 115.6(11) . . ?
C33 C34 C35 117.9(11) . . ?
C25 C26 C27 112.6(10) . . ?
C34 C33 C32 114.8(10) . . ?
C26 C25 C24 116.5(10) . . ?

_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 -0.746 -0.724 0.500 1270.0 275.1 ?
2 0.403 0.781 0.940 8.3 0.0 ?
3 0.597 0.219 0.060 8.3 0.0 ?


_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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1940017'
loop_
_audit_author_name
_audit_author_address
'Xiaoqing Xin'
;Nanjing University
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H66 Br3 Ce Ir2 N4 P2)'
_chemical_formula_sum            'C76 H130 Br6 Ce2 Ir4 N8 P4'
_chemical_formula_weight         2808.25
_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'
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'
Ir Ir -5.4392 5.4712 '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      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                   14.3632(5)
_cell_length_b                   19.3199(7)
_cell_length_c                   21.3343(7)
_cell_angle_alpha                91.439(2)
_cell_angle_beta                 104.9590(10)
_cell_angle_gamma                109.7390(10)
_cell_volume                     5342.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    193
_cell_measurement_theta_max      53.80
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.353
_shelx_estimated_absorpt_T_min   0.178
_exptl_absorpt_coefficient_mu    13.149
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.3984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.5308.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74998
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.847
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_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                16487
_reflns_number_total             19372
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.651
_refine_diff_density_min         -3.818
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         19372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.082
_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)+(0.0895P)²+30.2897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1554
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C69(H69), C32(H32), C36(H36), C31(H31), C49(H49), C70(H70), C17(H17),
 C55(H55), C73(H73), C35(H35), C14(H14), C28(H28), C24(H24), C20(H20), C27(H27),
  C68(H68), C74(H74), C58(H58), C23(H23), C52(H52), C61(H61), C64(H64),
 C65(H65), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C5(H5A,H5B), C43(H43A,H43B), C42(H42A,H42B), C1(H1A,H1B),
 C3(H3A,H3B), C40(H40A,H40B), C39(H39A,H39B), C76(H76A,H76B), C4(H4A,H4B),
 C2(H2A,H2B), C34(H34A,H34B), C38(H38A,H38B), C37(H37A,H37B), C33(H33A,H33B),
 C75(H75A,H75B), C25(H25A,H25B), C66(H66A,H66B), C63(H63A,H63B), C30(H30A,H30B),
  C29(H29A,H29B), C67(H67A,H67B), C72(H72A,H72B), C71(H71A,H71B), C62(H62A,
 H62B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C48(H48), C45(H45), C47(H47), C8(H8), C46(H46), C9(H9)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C57(H57A,H57B,H57C), C53(H53A,H53B,
 H53C), C21(H21A,H21B,H21C), C60(H60A,H60B,H60C), C54(H54A,H54B,H54C), C50(H50A,
 H50B,H50C), C22(H22A,H22B,H22C), C56(H56A,H56B,H56C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C59(H59A,H59B,H59C), C16(H16A,H16B,
 H16C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir4 Ir 0.87452(3) 0.59859(2) 0.13014(2) 0.03143(10) Uani 1 1 d . . . . .
Ir2 Ir 0.32928(3) 0.07656(2) 0.15941(2) 0.02973(10) Uani 1 1 d . . . . .
Ir1 Ir 0.67974(3) -0.01682(2) 0.17580(2) 0.03145(10) Uani 1 1 d . . . . .
Ir3 Ir 1.16931(3) 0.45070(2) 0.21363(2) 0.03773(11) Uani 1 1 d . . . . .
Ce2 Ce 0.94373(3) 0.47587(3) 0.27002(2) 0.02803(12) Uani 1 1 d . . . . .
Ce1 Ce 0.47007(3) -0.03765(2) 0.27153(2) 0.02716(11) Uani 1 1 d . . . . .
Br3 Br 0.50605(10) 0.11365(6) 0.32614(5) 0.0540(3) Uani 1 1 d . . . . .
Br6 Br 1.15500(9) 0.56085(8) 0.35090(5) 0.0593(3) Uani 1 1 d . . . . .
Br5 Br 0.94753(11) 0.63376(7) 0.24933(6) 0.0650(3) Uani 1 1 d . . . . .
Br1 Br 0.70342(10) 0.02993(8) 0.28903(6) 0.0687(4) Uani 1 1 d . . . . .
Br2 Br 0.44028(11) 0.01066(8) 0.14151(7) 0.0675(3) Uani 1 1 d . . . . .
Br4 Br 1.02180(12) 0.48402(8) 0.15521(7) 0.0705(4) Uani 1 1 d . . . . .
P2 P 0.22012(15) -0.02824(12) 0.19084(10) 0.0290(4) Uani 1 1 d . . . . .
P4 P 0.73564(17) 0.49957(12) 0.14328(10) 0.0314(5) Uani 1 1 d . . . . .
P1 P 0.58732(17) -0.13812(12) 0.19008(10) 0.0320(5) Uani 1 1 d . . . . .
P3 P 1.06067(18) 0.34319(12) 0.24270(11) 0.0344(5) Uani 1 1 d . . . . .
N1 N 0.5145(6) -0.1423(4) 0.2399(3) 0.0330(16) Uani 1 1 d . . . . .
N6 N 0.7663(5) 0.4577(4) 0.2085(3) 0.0321(15) Uani 1 1 d . . . . .
N8 N 0.8072(5) 0.3748(4) 0.3117(3) 0.0323(15) Uani 1 1 d . . . . .
N2 N 0.2820(5) -0.0751(4) 0.2373(3) 0.0314(15) Uani 1 1 d . . . . .
N5 N 0.9681(6) 0.3571(4) 0.2673(4) 0.0352(16) Uani 1 1 d . . . . .
N3 N 0.5393(6) -0.0411(4) 0.3998(3) 0.0379(17) Uani 1 1 d . . . . .
N7 N 0.9146(6) 0.5103(4) 0.3845(3) 0.0381(17) Uani 1 1 d . . . . .
N4 N 0.3808(6) -0.1580(4) 0.3195(3) 0.0317(15) Uani 1 1 d . . . . .
C69 C 0.9504(8) 0.7147(5) 0.1220(5) 0.044(2) Uani 1 1 d . . . . .
H69 H 0.9695 0.7482 0.1634 0.053 Uiso 1 1 calc R . . . .
C41 C 0.6785(7) 0.4007(5) 0.2235(4) 0.0356(19) Uani 1 1 d . . . . .
H41A H 0.6583 0.3537 0.1950 0.043 Uiso 1 1 calc R . . . .
H41B H 0.6186 0.4170 0.2149 0.043 Uiso 1 1 calc R . . . .
C32 C 0.2738(7) 0.1534(5) 0.1945(5) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.2386 0.1367 0.2291 0.050 Uiso 1 1 calc R . . . .
C36 C 0.3957(7) 0.1541(6) 0.0946(5) 0.045(2) Uani 1 1 d . . . . .
H36 H 0.4281 0.1343 0.0657 0.054 Uiso 1 1 calc R . . . .
C6 C 0.4784(7) -0.0891(6) 0.4288(4) 0.041(2) Uani 1 1 d . . . . .
C31 C 0.2124(7) 0.1211(5) 0.1295(5) 0.039(2) Uani 1 1 d . . . . .
H31 H 0.1421 0.0854 0.1273 0.047 Uiso 1 1 calc R . . . .
C49 C 1.1298(8) 0.2991(5) 0.3074(5) 0.045(2) Uani 1 1 d . . . . .
H49 H 1.1983 0.3077 0.2995 0.054 Uiso 1 1 calc R . . . .
C5 C 0.3752(7) -0.1377(6) 0.3860(4) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.3496 -0.1833 0.4062 0.049 Uiso 1 1 calc R . . . .
H5B H 0.3258 -0.1116 0.3822 0.049 Uiso 1 1 calc R . . . .
C70 C 1.0203(7) 0.6807(5) 0.1203(5) 0.043(2) Uani 1 1 d . . . . .
H70 H 1.0810 0.6935 0.1600 0.051 Uiso 1 1 calc R . . . .
C17 C 0.1339(6) -0.0062(6) 0.2343(4) 0.039(2) Uani 1 1 d . . . . .
H17 H 0.1142 0.0343 0.2130 0.046 Uiso 1 1 calc R . . . .
C43 C 0.8451(8) 0.3791(5) 0.3837(4) 0.043(2) Uani 1 1 d . . . . .
H43A H 0.9064 0.3642 0.3952 0.052 Uiso 1 1 calc R . . . .
H43B H 0.7910 0.3442 0.4001 0.052 Uiso 1 1 calc R . . . .
C10 C 0.6329(8) 0.0048(6) 0.4374(5) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.6768 0.0404 0.4179 0.058 Uiso 1 1 calc R . . . .
C55 C 0.6337(7) 0.5359(5) 0.1519(5) 0.043(2) Uani 1 1 d . . . . .
H55 H 0.5732 0.4922 0.1544 0.052 Uiso 1 1 calc R . . . .
C42 C 0.7095(7) 0.3884(5) 0.2947(4) 0.038(2) Uani 1 1 d . . . . .
H42A H 0.7170 0.4326 0.3228 0.046 Uiso 1 1 calc R . . . .
H42B H 0.6546 0.3455 0.3030 0.046 Uiso 1 1 calc R . . . .
C73 C 0.8618(9) 0.5622(5) 0.0334(5) 0.049(3) Uani 1 1 d . . . . .
H73 H 0.8255 0.5074 0.0214 0.059 Uiso 1 1 calc R . . . .
C35 C 0.4569(7) 0.1792(6) 0.1593(5) 0.049(3) Uani 1 1 d . . . . .
H35 H 0.5261 0.1743 0.1693 0.059 Uiso 1 1 calc R . . . .
C1 C 0.4684(8) -0.2146(5) 0.2606(5) 0.042(2) Uani 1 1 d . . . . .
H1A H 0.5170 -0.2417 0.2662 0.050 Uiso 1 1 calc R . . . .
H1B H 0.4046 -0.2442 0.2263 0.050 Uiso 1 1 calc R . . . .
C14 C 0.5042(7) -0.2019(5) 0.1124(4) 0.037(2) Uani 1 1 d . . . . .
H14 H 0.5410 -0.1880 0.0781 0.044 Uiso 1 1 calc R . . . .
C44 C 0.8732(7) 0.4561(5) 0.4161(4) 0.0350(19) Uani 1 1 d . . . . .
C28 C 0.8223(8) 0.0758(6) 0.1811(6) 0.051(3) Uani 1 1 d . . . . .
H28 H 0.8672 0.0973 0.2264 0.061 Uiso 1 1 calc R . . . .
C24 C 0.6265(8) -0.0292(5) 0.0732(4) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.5593 -0.0709 0.0543 0.049 Uiso 1 1 calc R . . . .
C7 C 0.5097(8) -0.0926(6) 0.4969(4) 0.047(2) Uani 1 1 d . . . . .
H7 H 0.4647 -0.1270 0.5167 0.056 Uiso 1 1 calc R . . . .
C20 C 0.1288(7) -0.0925(5) 0.1173(4) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.0778 -0.1325 0.1330 0.045 Uiso 1 1 calc R . . . .
C48 C 0.9449(8) 0.5793(5) 0.4123(4) 0.039(2) Uani 1 1 d . . . . .
H48 H 0.9771 0.6186 0.3902 0.047 Uiso 1 1 calc R . . . .
C3 C 0.2189(7) -0.1421(5) 0.2577(4) 0.039(2) Uani 1 1 d . . . . .
H3A H 0.1546 -0.1667 0.2220 0.046 Uiso 1 1 calc R . . . .
H3B H 0.1997 -0.1286 0.2963 0.046 Uiso 1 1 calc R . . . .
C27 C 0.7384(8) 0.1008(6) 0.1588(6) 0.052(3) Uani 1 1 d . . . . .
H27 H 0.7328 0.1371 0.1906 0.062 Uiso 1 1 calc R . . . .
C68 C 1.3069(8) 0.4525(6) 0.2787(6) 0.052(3) Uani 1 1 d . . . . .
H68 H 1.2969 0.4243 0.3166 0.062 Uiso 1 1 calc R . . . .
C74 C 0.7977(8) 0.5989(5) 0.0306(4) 0.044(2) Uani 1 1 d . . . . .
H74 H 0.7234 0.5661 0.0173 0.053 Uiso 1 1 calc R . . . .
C58 C 0.6660(7) 0.4267(5) 0.0704(4) 0.038(2) Uani 1 1 d . . . . .
H58 H 0.6679 0.4526 0.0305 0.045 Uiso 1 1 calc R . . . .
C40 C 0.7941(7) 0.3018(5) 0.2805(4) 0.038(2) Uani 1 1 d . . . . .
H40A H 0.7564 0.2962 0.2336 0.046 Uiso 1 1 calc R . . . .
H40B H 0.7517 0.2624 0.3009 0.046 Uiso 1 1 calc R . . . .
C39 C 0.8940(8) 0.2917(5) 0.2863(5) 0.043(2) Uani 1 1 d . . . . .
H39A H 0.8821 0.2466 0.2577 0.052 Uiso 1 1 calc R . . . .
H39B H 0.9241 0.2850 0.3319 0.052 Uiso 1 1 calc R . . . .
C23 C 0.7088(8) -0.0510(6) 0.0914(4) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.6897 -0.1059 0.0835 0.051 Uiso 1 1 calc R . . . .
C52 C 0.9986(8) 0.2682(5) 0.1717(5) 0.041(2) Uani 1 1 d . . . . .
H52 H 0.9617 0.2218 0.1882 0.049 Uiso 1 1 calc R . . . .
C61 C 1.2857(8) 0.4066(6) 0.2196(6) 0.052(3) Uani 1 1 d . . . . .
H61 H 1.2631 0.3526 0.2244 0.063 Uiso 1 1 calc R . . . .
C45 C 0.8624(8) 0.4684(6) 0.4773(4) 0.043(2) Uani 1 1 d . . . . .
H45 H 0.8360 0.4279 0.4999 0.052 Uiso 1 1 calc R . . . .
C76 C 0.8859(11) 0.7377(6) 0.0625(6) 0.072(4) Uani 1 1 d . . . . .
H76A H 0.8445 0.7627 0.0779 0.086 Uiso 1 1 calc R . . . .
H76B H 0.9334 0.7742 0.0427 0.086 Uiso 1 1 calc R . . . .
C47 C 0.9321(9) 0.5966(6) 0.4709(5) 0.053(3) Uani 1 1 d . . . . .
H47 H 0.9516 0.6469 0.4882 0.063 Uiso 1 1 calc R . . . .
C4 C 0.2752(7) -0.1952(5) 0.2743(5) 0.041(2) Uani 1 1 d . . . . .
H4A H 0.2353 -0.2357 0.2950 0.049 Uiso 1 1 calc R . . . .
H4B H 0.2803 -0.2175 0.2336 0.049 Uiso 1 1 calc R . . . .
C64 C 1.2567(9) 0.5230(6) 0.1534(6) 0.055(3) Uani 1 1 d . . . . .
H64 H 1.2125 0.5328 0.1126 0.066 Uiso 1 1 calc R . . . .
C8 C 0.6030(9) -0.0472(6) 0.5335(5) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.6244 -0.0490 0.5793 0.063 Uiso 1 1 calc R . . . .
C2 C 0.4436(8) -0.2056(5) 0.3237(5) 0.043(2) Uani 1 1 d . . . . .
H2A H 0.4053 -0.2549 0.3342 0.051 Uiso 1 1 calc R . . . .
H2B H 0.5085 -0.1833 0.3594 0.051 Uiso 1 1 calc R . . . .
C19 C 0.0313(8) -0.0705(6) 0.2314(6) 0.051(3) Uani 1 1 d . . . . .
H19A H -0.0102 -0.0866 0.1858 0.077 Uiso 1 1 calc GR . . . .
H19B H -0.0074 -0.0531 0.2559 0.077 Uiso 1 1 calc GR . . . .
H19C H 0.0469 -0.1122 0.2507 0.077 Uiso 1 1 calc GR . . . .
C18 C 0.1949(8) 0.0254(6) 0.3044(5) 0.050(3) Uani 1 1 d . . . . .
H18A H 0.2073 -0.0143 0.3290 0.076 Uiso 1 1 calc GR . . . .
H18B H 0.1558 0.0478 0.3244 0.076 Uiso 1 1 calc GR . . . .
H18C H 0.2611 0.0633 0.3052 0.076 Uiso 1 1 calc GR . . . .
C65 C 1.2661(9) 0.5662(6) 0.2110(6) 0.057(3) Uani 1 1 d . . . . .
H65 H 1.2287 0.6019 0.2042 0.068 Uiso 1 1 calc R . . . .
C57 C 0.5961(10) 0.5726(7) 0.0928(6) 0.067(3) Uani 1 1 d . . . . .
H57A H 0.6492 0.6207 0.0933 0.101 Uiso 1 1 calc GR . . . .
H57B H 0.5326 0.5800 0.0947 0.101 Uiso 1 1 calc GR . . . .
H57C H 0.5824 0.5408 0.0525 0.101 Uiso 1 1 calc GR . . . .
C53 C 1.0778(9) 0.2532(6) 0.1441(6) 0.058(3) Uani 1 1 d . . . . .
H53A H 1.1100 0.2957 0.1230 0.088 Uiso 1 1 calc GR . . . .
H53B H 1.0440 0.2088 0.1119 0.088 Uiso 1 1 calc GR . . . .
H53C H 1.1307 0.2453 0.1796 0.088 Uiso 1 1 calc GR . . . .
C46 C 0.8903(8) 0.5398(6) 0.5051(4) 0.049(3) Uani 1 1 d . . . . .
H46 H 0.8811 0.5499 0.5465 0.059 Uiso 1 1 calc R . . . .
C34 C 0.4517(9) 0.2414(6) 0.2028(7) 0.066(3) Uani 1 1 d . . . . .
H34A H 0.4992 0.2462 0.2469 0.079 Uiso 1 1 calc R . . . .
H34B H 0.4770 0.2886 0.1846 0.079 Uiso 1 1 calc R . . . .
C38 C 0.2170(8) 0.1588(7) 0.0693(6) 0.060(3) Uani 1 1 d . . . . .
H38A H 0.1718 0.1225 0.0307 0.072 Uiso 1 1 calc R . . . .
H38B H 0.1889 0.1989 0.0707 0.072 Uiso 1 1 calc R . . . .
C21 C 0.0668(7) -0.0557(6) 0.0682(5) 0.046(2) Uani 1 1 d . . . . .
H21A H 0.0350 -0.0297 0.0912 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.0128 -0.0939 0.0345 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.1131 -0.0203 0.0477 0.068 Uiso 1 1 calc GR . . . .
C60 C 0.7275(8) 0.3760(6) 0.0711(5) 0.049(2) Uani 1 1 d . . . . .
H60A H 0.7994 0.4059 0.0748 0.073 Uiso 1 1 calc GR . . . .
H60B H 0.6981 0.3417 0.0305 0.073 Uiso 1 1 calc GR . . . .
H60C H 0.7246 0.3477 0.1085 0.073 Uiso 1 1 calc GR . . . .
C37 C 0.3221(9) 0.1910(7) 0.0607(5) 0.056(3) Uani 1 1 d . . . . .
H37A H 0.3515 0.2443 0.0777 0.067 Uiso 1 1 calc R . . . .
H37B H 0.3163 0.1870 0.0133 0.067 Uiso 1 1 calc R . . . .
C54 C 0.9176(8) 0.2867(6) 0.1199(5) 0.049(2) Uani 1 1 d . . . . .
H54A H 0.8619 0.2877 0.1380 0.074 Uiso 1 1 calc GR . . . .
H54B H 0.8895 0.2490 0.0817 0.074 Uiso 1 1 calc GR . . . .
H54C H 0.9497 0.3354 0.1069 0.074 Uiso 1 1 calc GR . . . .
C9 C 0.6658(8) 0.0008(7) 0.5043(5) 0.052(3) Uani 1 1 d . . . . .
H9 H 0.7328 0.0320 0.5294 0.063 Uiso 1 1 calc R . . . .
C50 C 1.1526(9) 0.3415(6) 0.3735(5) 0.058(3) Uani 1 1 d . . . . .
H50A H 1.1764 0.3948 0.3702 0.088 Uiso 1 1 calc GR . . . .
H50B H 1.2063 0.3299 0.4053 0.088 Uiso 1 1 calc GR . . . .
H50C H 1.0898 0.3273 0.3877 0.088 Uiso 1 1 calc GR . . . .
C22 C 0.1837(7) -0.1303(6) 0.0832(5) 0.048(2) Uani 1 1 d . . . . .
H22A H 0.2363 -0.0926 0.0685 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.1334 -0.1646 0.0455 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.2167 -0.1577 0.1139 0.072 Uiso 1 1 calc GR . . . .
C56 C 0.6697(10) 0.5867(7) 0.2158(7) 0.071(3) Uani 1 1 d . . . . .
H56A H 0.7015 0.5636 0.2515 0.106 Uiso 1 1 calc GR . . . .
H56B H 0.6105 0.5949 0.2249 0.106 Uiso 1 1 calc GR . . . .
H56C H 0.7204 0.6342 0.2122 0.106 Uiso 1 1 calc GR . . . .
C33 C 0.3494(9) 0.2310(6) 0.2093(7) 0.066(3) Uani 1 1 d . . . . .
H33A H 0.3201 0.2619 0.1800 0.079 Uiso 1 1 calc R . . . .
H33B H 0.3573 0.2498 0.2547 0.079 Uiso 1 1 calc R . . . .
C13 C 0.7505(9) -0.1877(7) 0.1840(7) 0.064(3) Uani 1 1 d . . . . .
H13A H 0.7098 -0.2008 0.1380 0.096 Uiso 1 1 calc GR . . . .
H13B H 0.7818 -0.2248 0.1972 0.096 Uiso 1 1 calc GR . . . .
H13C H 0.8048 -0.1389 0.1896 0.096 Uiso 1 1 calc GR . . . .
C15 C 0.4036(7) -0.1879(5) 0.0899(5) 0.045(2) Uani 1 1 d . . . . .
H15A H 0.3621 -0.2061 0.1200 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.3653 -0.2139 0.0458 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.4183 -0.1346 0.0892 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.7428(10) -0.1472(8) 0.2926(7) 0.083(5) Uani 1 1 d . . . . .
H12A H 0.7884 -0.0972 0.2897 0.125 Uiso 1 1 calc GR . . . .
H12B H 0.7843 -0.1755 0.3144 0.125 Uiso 1 1 calc GR . . . .
H12C H 0.6959 -0.1437 0.3177 0.125 Uiso 1 1 calc GR . . . .
C59 C 0.5529(7) 0.3808(6) 0.0633(5) 0.050(3) Uani 1 1 d . . . . .
H59A H 0.5484 0.3511 0.0998 0.075 Uiso 1 1 calc GR . . . .
H59B H 0.5235 0.3478 0.0220 0.075 Uiso 1 1 calc GR . . . .
H59C H 0.5143 0.4140 0.0637 0.075 Uiso 1 1 calc GR . . . .
C75 C 0.8155(11) 0.6757(6) 0.0113(6) 0.077(4) Uani 1 1 d . . . . .
H75A H 0.8435 0.6795 -0.0268 0.093 Uiso 1 1 calc R . . . .
H75B H 0.7479 0.6821 -0.0031 0.093 Uiso 1 1 calc R . . . .
C11 C 0.6816(8) -0.1853(6) 0.2255(5) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.6409 -0.2375 0.2296 0.057 Uiso 1 1 calc R . . . .
C16 C 0.4825(9) -0.2835(6) 0.1170(6) 0.057(3) Uani 1 1 d . . . . .
H16A H 0.5457 -0.2940 0.1206 0.085 Uiso 1 1 calc GR . . . .
H16B H 0.4290 -0.3126 0.0778 0.085 Uiso 1 1 calc GR . . . .
H16C H 0.4589 -0.2968 0.1558 0.085 Uiso 1 1 calc GR . . . .
C25 C 0.6304(9) 0.0446(7) 0.0463(6) 0.064(3) Uani 1 1 d . . . . .
H25A H 0.6490 0.0447 0.0048 0.077 Uiso 1 1 calc R . . . .
H25B H 0.5603 0.0469 0.0361 0.077 Uiso 1 1 calc R . . . .
C66 C 1.3627(10) 0.5892(6) 0.2717(6) 0.068(3) Uani 1 1 d . . . . .
H66A H 1.4214 0.6249 0.2597 0.081 Uiso 1 1 calc R . . . .
H66B H 1.3490 0.6154 0.3068 0.081 Uiso 1 1 calc R . . . .
C51 C 1.0823(9) 0.2167(5) 0.3086(6) 0.056(3) Uani 1 1 d . . . . .
H51A H 1.0150 0.2052 0.3169 0.083 Uiso 1 1 calc GR . . . .
H51B H 1.1277 0.2011 0.3433 0.083 Uiso 1 1 calc GR . . . .
H51C H 1.0735 0.1904 0.2663 0.083 Uiso 1 1 calc GR . . . .
C63 C 1.3395(10) 0.4981(8) 0.1432(6) 0.069(3) Uani 1 1 d . . . . .
H63A H 1.4070 0.5374 0.1643 0.083 Uiso 1 1 calc R . . . .
H63B H 1.3320 0.4921 0.0958 0.083 Uiso 1 1 calc R . . . .
C30 C 0.8157(9) -0.0081(7) 0.0854(7) 0.069(4) Uani 1 1 d . . . . .
H30A H 0.8542 -0.0423 0.0877 0.083 Uiso 1 1 calc R . . . .
H30B H 0.8085 0.0095 0.0419 0.083 Uiso 1 1 calc R . . . .
C29 C 0.8764(10) 0.0560(9) 0.1358(9) 0.098(6) Uani 1 1 d . . . . .
H29A H 0.9026 0.0997 0.1135 0.118 Uiso 1 1 calc R . . . .
H29B H 0.9371 0.0463 0.1626 0.118 Uiso 1 1 calc R . . . .
C67 C 1.3934(10) 0.5288(7) 0.2978(7) 0.074(4) Uani 1 1 d . . . . .
H67A H 1.4180 0.5392 0.3461 0.089 Uiso 1 1 calc R . . . .
H67B H 1.4519 0.5272 0.2822 0.089 Uiso 1 1 calc R . . . .
C72 C 0.9678(11) 0.5914(7) 0.0192(6) 0.072(4) Uani 1 1 d . . . . .
H72A H 1.0000 0.5534 0.0278 0.086 Uiso 1 1 calc R . . . .
H72B H 0.9558 0.5969 -0.0279 0.086 Uiso 1 1 calc R . . . .
C71 C 1.0398(10) 0.6604(7) 0.0556(6) 0.068(3) Uani 1 1 d . . . . .
H71A H 1.0378 0.7004 0.0278 0.082 Uiso 1 1 calc R . . . .
H71B H 1.1100 0.6584 0.0656 0.082 Uiso 1 1 calc R . . . .
C62 C 1.3397(11) 0.4260(7) 0.1698(8) 0.080(4) Uani 1 1 d . . . . .
H62A H 1.3075 0.3854 0.1331 0.096 Uiso 1 1 calc R . . . .
H62B H 1.4121 0.4297 0.1886 0.096 Uiso 1 1 calc R . . . .
C26 C 0.6993(13) 0.1088(7) 0.0877(7) 0.087(5) Uani 1 1 d . . . . .
H26A H 0.6651 0.1458 0.0850 0.105 Uiso 1 1 calc R . . . .
H26B H 0.7596 0.1293 0.0706 0.105 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir4 Br5 2.4663(12) . ?
Ir4 P4 2.336(2) . ?
Ir4 C69 2.172(9) . ?
Ir4 C70 2.224(9) . ?
Ir4 C73 2.105(9) . ?
Ir4 C74 2.127(8) . ?
Ir2 Br2 2.4432(14) . ?
Ir2 P2 2.340(2) . ?
Ir2 C32 2.109(9) . ?
Ir2 C36 2.211(9) . ?
Ir2 C31 2.101(8) . ?
Ir2 C35 2.200(9) . ?
Ir1 Br1 2.4547(13) . ?
Ir1 P1 2.343(2) . ?
Ir1 C28 2.192(9) . ?
Ir1 C24 2.102(9) . ?
Ir1 C27 2.216(10) . ?
Ir1 C23 2.089(9) . ?
Ir3 Br4 2.4607(15) . ?
Ir3 P3 2.347(2) . ?
Ir3 C68 2.090(10) . ?
Ir3 C61 2.096(10) . ?
Ir3 C64 2.217(10) . ?
Ir3 C65 2.207(10) . ?
Ce2 Br6 2.9445(12) . ?
Ce2 Br5 3.0774(14) . ?
Ce2 Br4 2.9326(14) . ?
Ce2 N6 2.447(7) . ?
Ce2 N8 2.617(7) . ?
Ce2 N5 2.436(7) . ?
Ce2 N7 2.686(7) . ?
Ce1 Br3 2.9440(12) . ?
Ce1 Br1 3.0742(14) . ?
Ce1 Br2 2.9215(14) . ?
Ce1 N1 2.445(7) . ?
Ce1 N2 2.447(7) . ?
Ce1 N3 2.671(7) . ?
Ce1 N4 2.624(7) . ?
P2 N2 1.652(7) . ?
P2 C17 1.872(9) . ?
P2 C20 1.861(9) . ?
P4 N6 1.663(7) . ?
P4 C55 1.870(10) . ?
P4 C58 1.881(9) . ?
P1 N1 1.659(7) . ?
P1 C14 1.890(9) . ?
P1 C11 1.890(10) . ?
P3 N5 1.646(7) . ?
P3 C49 1.880(9) . ?
P3 C52 1.874(9) . ?
N1 C1 1.462(11) . ?
N6 C41 1.480(11) . ?
N8 C43 1.481(10) . ?
N8 C42 1.469(11) . ?
N8 C40 1.477(11) . ?
N2 C3 1.457(10) . ?
N5 C39 1.494(11) . ?
N3 C6 1.329(12) . ?
N3 C10 1.356(12) . ?
N7 C44 1.313(11) . ?
N7 C48 1.324(12) . ?
N4 C5 1.491(10) . ?
N4 C4 1.490(11) . ?
N4 C2 1.479(12) . ?
C69 C70 1.380(14) . ?
C69 C76 1.537(14) . ?
C41 C42 1.517(11) . ?
C32 C31 1.429(14) . ?
C32 C33 1.492(14) . ?
C36 C35 1.403(14) . ?
C36 C37 1.512(13) . ?
C6 C5 1.494(13) . ?
C6 C7 1.417(12) . ?
C31 C38 1.497(14) . ?
C49 C50 1.514(15) . ?
C49 C51 1.509(13) . ?
C70 C71 1.544(15) . ?
C17 C19 1.559(13) . ?
C17 C18 1.514(13) . ?
C43 C44 1.500(14) . ?
C10 C9 1.396(13) . ?
C55 C57 1.530(15) . ?
C55 C56 1.521(16) . ?
C73 C74 1.331(15) . ?
C73 C72 1.548(17) . ?
C35 C34 1.532(16) . ?
C1 C2 1.501(13) . ?
C14 C15 1.518(13) . ?
C14 C16 1.511(14) . ?
C44 C45 1.378(12) . ?
C28 C27 1.423(15) . ?
C28 C29 1.501(16) . ?
C24 C23 1.353(14) . ?
C24 C25 1.539(14) . ?
C7 C8 1.345(15) . ?
C20 C21 1.543(12) . ?
C20 C22 1.530(14) . ?
C48 C47 1.360(13) . ?
C3 C4 1.504(13) . ?
C27 C26 1.506(17) . ?
C68 C61 1.425(16) . ?
C68 C67 1.535(14) . ?
C74 C75 1.504(13) . ?
C58 C60 1.522(14) . ?
C58 C59 1.531(13) . ?
C40 C39 1.487(13) . ?
C23 C30 1.519(14) . ?
C52 C53 1.511(13) . ?
C52 C54 1.529(14) . ?
C61 C62 1.455(17) . ?
C45 C46 1.370(14) . ?
C76 C75 1.483(16) . ?
C47 C46 1.386(15) . ?
C64 C65 1.419(16) . ?
C64 C63 1.486(17) . ?
C8 C9 1.347(16) . ?
C65 C66 1.557(17) . ?
C34 C33 1.458(17) . ?
C38 C37 1.489(15) . ?
C13 C11 1.499(15) . ?
C12 C11 1.490(16) . ?
C25 C26 1.400(17) . ?
C66 C67 1.457(18) . ?
C63 C62 1.519(19) . ?
C30 C29 1.473(18) . ?
C72 C71 1.432(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
P4 Ir4 Br5 91.91(6) . . ?
C69 Ir4 Br5 86.0(3) . . ?
C69 Ir4 P4 152.3(3) . . ?
C69 Ir4 C70 36.6(4) . . ?
C70 Ir4 Br5 87.0(3) . . ?
C70 Ir4 P4 171.0(3) . . ?
C73 Ir4 Br5 159.6(3) . . ?
C73 Ir4 P4 97.0(3) . . ?
C73 Ir4 C69 94.2(4) . . ?
C73 Ir4 C70 81.3(4) . . ?
C73 Ir4 C74 36.7(4) . . ?
C74 Ir4 Br5 161.2(3) . . ?
C74 Ir4 P4 92.7(3) . . ?
C74 Ir4 C69 81.5(4) . . ?
C74 Ir4 C70 91.2(4) . . ?
P2 Ir2 Br2 91.91(6) . . ?
C32 Ir2 Br2 163.3(3) . . ?
C32 Ir2 P2 96.5(3) . . ?
C32 Ir2 C36 91.1(4) . . ?
C32 Ir2 C35 81.2(4) . . ?
C36 Ir2 Br2 86.0(3) . . ?
C36 Ir2 P2 159.1(3) . . ?
C31 Ir2 Br2 154.4(3) . . ?
C31 Ir2 P2 92.8(3) . . ?
C31 Ir2 C32 39.7(4) . . ?
C31 Ir2 C36 80.7(4) . . ?
C31 Ir2 C35 95.5(4) . . ?
C35 Ir2 Br2 86.6(3) . . ?
C35 Ir2 P2 163.6(3) . . ?
C35 Ir2 C36 37.1(4) . . ?
P1 Ir1 Br1 92.21(6) . . ?
C28 Ir1 Br1 86.2(3) . . ?
C28 Ir1 P1 153.2(3) . . ?
C28 Ir1 C27 37.7(4) . . ?
C24 Ir1 Br1 157.6(3) . . ?
C24 Ir1 P1 97.3(3) . . ?
C24 Ir1 C28 94.2(4) . . ?
C24 Ir1 C27 80.2(4) . . ?
C27 Ir1 Br1 86.6(3) . . ?
C27 Ir1 P1 169.0(3) . . ?
C23 Ir1 Br1 161.9(3) . . ?
C23 Ir1 P1 93.2(3) . . ?
C23 Ir1 C28 81.2(4) . . ?
C23 Ir1 C24 37.7(4) . . ?
C23 Ir1 C27 91.2(4) . . ?
P3 Ir3 Br4 91.88(7) . . ?
C68 Ir3 Br4 163.3(3) . . ?
C68 Ir3 P3 96.7(3) . . ?
C68 Ir3 C61 39.8(4) . . ?
C68 Ir3 C64 90.6(4) . . ?
C68 Ir3 C65 81.3(4) . . ?
C61 Ir3 Br4 154.2(3) . . ?
C61 Ir3 P3 92.7(3) . . ?
C61 Ir3 C64 80.1(4) . . ?
C61 Ir3 C65 95.9(4) . . ?
C64 Ir3 Br4 86.5(3) . . ?
C64 Ir3 P3 158.7(3) . . ?
C65 Ir3 Br4 86.4(3) . . ?
C65 Ir3 P3 163.7(3) . . ?
C65 Ir3 C64 37.4(4) . . ?
Br6 Ce2 Br5 80.71(4) . . ?
Br4 Ce2 Br6 88.91(4) . . ?
Br4 Ce2 Br5 84.81(4) . . ?
N6 Ce2 Br6 155.75(18) . . ?
N6 Ce2 Br5 75.96(17) . . ?
N6 Ce2 Br4 95.43(16) . . ?
N6 Ce2 N8 67.3(2) . . ?
N6 Ce2 N7 93.0(2) . . ?
N8 Ce2 Br6 124.00(14) . . ?
N8 Ce2 Br5 125.90(16) . . ?
N8 Ce2 Br4 135.38(16) . . ?
N8 Ce2 N7 62.0(2) . . ?
N5 Ce2 Br6 95.24(18) . . ?
N5 Ce2 Br5 165.30(17) . . ?
N5 Ce2 Br4 80.98(17) . . ?
N5 Ce2 N6 109.0(3) . . ?
N5 Ce2 N8 68.0(2) . . ?
N5 Ce2 N7 110.6(2) . . ?
N7 Ce2 Br6 77.36(17) . . ?
N7 Ce2 Br5 82.45(17) . . ?
N7 Ce2 Br4 162.57(17) . . ?
Br3 Ce1 Br1 81.59(4) . . ?
Br2 Ce1 Br3 88.60(4) . . ?
Br2 Ce1 Br1 87.42(4) . . ?
N1 Ce1 Br3 157.25(18) . . ?
N1 Ce1 Br1 76.01(17) . . ?
N1 Ce1 Br2 94.23(15) . . ?
N1 Ce1 N2 108.1(2) . . ?
N1 Ce1 N3 94.6(2) . . ?
N1 Ce1 N4 67.6(2) . . ?
N2 Ce1 Br3 94.66(17) . . ?
N2 Ce1 Br1 167.29(16) . . ?
N2 Ce1 Br2 80.33(16) . . ?
N2 Ce1 N3 110.7(2) . . ?
N2 Ce1 N4 67.9(2) . . ?
N3 Ce1 Br3 77.70(17) . . ?
N3 Ce1 Br1 80.53(17) . . ?
N3 Ce1 Br2 162.89(17) . . ?
N4 Ce1 Br3 124.32(15) . . ?
N4 Ce1 Br1 124.14(16) . . ?
N4 Ce1 Br2 134.63(15) . . ?
N4 Ce1 N3 62.5(2) . . ?
Ir4 Br5 Ce2 91.43(4) . . ?
Ir1 Br1 Ce1 91.22(4) . . ?
Ir2 Br2 Ce1 93.84(4) . . ?
Ir3 Br4 Ce2 92.28(4) . . ?
N2 P2 Ir2 113.6(3) . . ?
N2 P2 C17 108.0(4) . . ?
N2 P2 C20 107.7(4) . . ?
C17 P2 Ir2 113.0(3) . . ?
C20 P2 Ir2 110.1(3) . . ?
C20 P2 C17 103.8(4) . . ?
N6 P4 Ir4 113.6(3) . . ?
N6 P4 C55 108.3(4) . . ?
N6 P4 C58 108.2(4) . . ?
C55 P4 Ir4 108.2(3) . . ?
C55 P4 C58 102.7(4) . . ?
C58 P4 Ir4 115.1(3) . . ?
N1 P1 Ir1 113.5(3) . . ?
N1 P1 C14 108.1(4) . . ?
N1 P1 C11 107.9(4) . . ?
C14 P1 Ir1 115.5(3) . . ?
C14 P1 C11 102.2(4) . . ?
C11 P1 Ir1 108.9(3) . . ?
N5 P3 Ir3 112.8(3) . . ?
N5 P3 C49 108.0(4) . . ?
N5 P3 C52 107.7(4) . . ?
C49 P3 Ir3 114.1(3) . . ?
C52 P3 Ir3 110.6(3) . . ?
C52 P3 C49 102.9(4) . . ?
P1 N1 Ce1 123.2(3) . . ?
C1 N1 Ce1 119.6(5) . . ?
C1 N1 P1 117.0(6) . . ?
P4 N6 Ce2 123.7(3) . . ?
C41 N6 Ce2 120.4(5) . . ?
C41 N6 P4 115.6(5) . . ?
C43 N8 Ce2 109.2(5) . . ?
C42 N8 Ce2 109.4(5) . . ?
C42 N8 C43 109.1(7) . . ?
C42 N8 C40 111.2(7) . . ?
C40 N8 Ce2 107.7(5) . . ?
C40 N8 C43 110.2(7) . . ?
P2 N2 Ce1 123.3(3) . . ?
C3 N2 Ce1 120.0(5) . . ?
C3 N2 P2 116.7(6) . . ?
P3 N5 Ce2 123.5(4) . . ?
C39 N5 Ce2 119.6(5) . . ?
C39 N5 P3 116.9(6) . . ?
C6 N3 Ce1 118.6(6) . . ?
C6 N3 C10 118.0(8) . . ?
C10 N3 Ce1 123.3(6) . . ?
C44 N7 Ce2 118.5(6) . . ?
C44 N7 C48 118.3(8) . . ?
C48 N7 Ce2 123.1(6) . . ?
C5 N4 Ce1 109.6(5) . . ?
C4 N4 Ce1 107.4(5) . . ?
C4 N4 C5 110.4(7) . . ?
C2 N4 Ce1 108.1(5) . . ?
C2 N4 C5 109.8(7) . . ?
C2 N4 C4 111.4(7) . . ?
C70 C69 Ir4 73.7(5) . . ?
C70 C69 C76 125.5(10) . . ?
C76 C69 Ir4 109.8(7) . . ?
N6 C41 C42 109.5(7) . . ?
C31 C32 Ir2 69.8(5) . . ?
C31 C32 C33 122.3(10) . . ?
C33 C32 Ir2 113.8(7) . . ?
C35 C36 Ir2 71.0(5) . . ?
C35 C36 C37 121.1(10) . . ?
C37 C36 Ir2 111.3(6) . . ?
N3 C6 C5 116.5(8) . . ?
N3 C6 C7 121.4(9) . . ?
C7 C6 C5 122.1(9) . . ?
C32 C31 Ir2 70.5(5) . . ?
C32 C31 C38 125.2(9) . . ?
C38 C31 Ir2 112.9(7) . . ?
C50 C49 P3 108.8(7) . . ?
C51 C49 P3 118.3(7) . . ?
C51 C49 C50 111.1(9) . . ?
N4 C5 C6 111.3(7) . . ?
C69 C70 Ir4 69.7(5) . . ?
C69 C70 C71 121.7(10) . . ?
C71 C70 Ir4 110.3(7) . . ?
C19 C17 P2 116.3(7) . . ?
C18 C17 P2 109.1(6) . . ?
C18 C17 C19 110.9(8) . . ?
N8 C43 C44 111.2(7) . . ?
N3 C10 C9 121.3(10) . . ?
C57 C55 P4 112.7(8) . . ?
C56 C55 P4 110.7(7) . . ?
C56 C55 C57 112.3(10) . . ?
N8 C42 C41 111.3(7) . . ?
C74 C73 Ir4 72.6(6) . . ?
C74 C73 C72 126.1(10) . . ?
C72 C73 Ir4 111.0(7) . . ?
C36 C35 Ir2 71.9(5) . . ?
C36 C35 C34 124.5(10) . . ?
C34 C35 Ir2 108.5(7) . . ?
N1 C1 C2 110.6(7) . . ?
C15 C14 P1 108.8(6) . . ?
C16 C14 P1 115.2(7) . . ?
C16 C14 C15 110.1(8) . . ?
N7 C44 C43 115.9(8) . . ?
N7 C44 C45 122.6(9) . . ?
C45 C44 C43 121.3(8) . . ?
C27 C28 Ir1 72.1(6) . . ?
C27 C28 C29 122.3(12) . . ?
C29 C28 Ir1 110.0(8) . . ?
C23 C24 Ir1 70.6(5) . . ?
C23 C24 C25 124.1(9) . . ?
C25 C24 Ir1 112.5(7) . . ?
C8 C7 C6 119.9(10) . . ?
C21 C20 P2 113.6(7) . . ?
C22 C20 P2 111.5(6) . . ?
C22 C20 C21 110.5(8) . . ?
N7 C48 C47 123.0(9) . . ?
N2 C3 C4 111.5(7) . . ?
C28 C27 Ir1 70.2(6) . . ?
C28 C27 C26 121.1(12) . . ?
C26 C27 Ir1 110.7(8) . . ?
C61 C68 Ir3 70.3(6) . . ?
C61 C68 C67 122.7(11) . . ?
C67 C68 Ir3 115.3(8) . . ?
C73 C74 Ir4 70.8(5) . . ?
C73 C74 C75 125.4(11) . . ?
C75 C74 Ir4 113.1(7) . . ?
C60 C58 P4 107.9(6) . . ?
C60 C58 C59 110.2(8) . . ?
C59 C58 P4 117.0(7) . . ?
N8 C40 C39 112.7(7) . . ?
C40 C39 N5 111.1(7) . . ?
C24 C23 Ir1 71.7(5) . . ?
C24 C23 C30 125.0(10) . . ?
C30 C23 Ir1 114.4(7) . . ?
C53 C52 P3 111.6(7) . . ?
C53 C52 C54 112.5(9) . . ?
C54 C52 P3 110.3(7) . . ?
C68 C61 Ir3 69.9(6) . . ?
C68 C61 C62 125.3(10) . . ?
C62 C61 Ir3 114.5(9) . . ?
C46 C45 C44 119.2(9) . . ?
C75 C76 C69 114.6(9) . . ?
C48 C47 C46 119.0(10) . . ?
N4 C4 C3 112.0(7) . . ?
C65 C64 Ir3 70.9(6) . . ?
C65 C64 C63 123.8(11) . . ?
C63 C64 Ir3 111.3(8) . . ?
C7 C8 C9 119.0(9) . . ?
N4 C2 C1 111.1(7) . . ?
C64 C65 Ir3 71.7(6) . . ?
C64 C65 C66 123.3(11) . . ?
C66 C65 Ir3 108.3(7) . . ?
C45 C46 C47 117.7(9) . . ?
C33 C34 C35 114.9(9) . . ?
C37 C38 C31 114.7(8) . . ?
C38 C37 C36 114.0(9) . . ?
C8 C9 C10 120.3(10) . . ?
C34 C33 C32 116.2(9) . . ?
C76 C75 C74 116.1(9) . . ?
C13 C11 P1 113.6(7) . . ?
C12 C11 P1 108.3(7) . . ?
C12 C11 C13 111.3(11) . . ?
C26 C25 C24 115.7(10) . . ?
C67 C66 C65 115.6(10) . . ?
C64 C63 C62 114.5(10) . . ?
C29 C30 C23 114.4(9) . . ?
C30 C29 C28 117.0(10) . . ?
C66 C67 C68 114.0(10) . . ?
C71 C72 C73 116.3(10) . . ?
C72 C71 C70 114.9(10) . . ?
C61 C62 C63 114.4(10) . . ?
C25 C26 C27 117.2(10) . . ?

_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 -0.259 -0.948 0.500 1281.2 288.5 ?


_olex2_submission_special_instructions 'No special instructions were received'
