#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:54:56 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268712 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707702
loop_
_publ_author_name
'Fu, Li-Jie'
'An, Bo-Hsun'
'Chou, Chih-Hsuan'
'Chen, Chi-Min'
'To, Ching Tat'
_publ_section_title
;
 Base-promoted perfluoroalkylation of rhodium(III) porphyrin complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9949
_journal_page_last               9957
_journal_paper_doi               10.1039/d1dt01118a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C64 H63 F7 N4 O Rh'
_chemical_formula_sum            'C64 H63 F7 N4 O Rh'
_chemical_formula_weight         1141.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-10 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.572(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.171(5)
_cell_length_b                   10.6913(18)
_cell_length_c                   21.741(3)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.554
_cell_measurement_theta_min      2.840
_cell_volume                     6348.1(18)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50400
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.107
_diffrn_reflns_theta_min         2.390
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2368
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         14779
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1412P)²+39.4422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2483
_refine_ls_wR_factor_ref         0.2857
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.914
_reflns_number_gt                10786
_reflns_number_total             14779
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01118a2.cif
_cod_data_source_block           ljf026
_cod_depositor_comments
'Adding full bibliography for 7707701--7707702.cif.'
_cod_original_cell_volume        6348.3(18)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7707702
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.958
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Rh Rh 0.50279(6) 1.51108(8) 1.53061(8) 0.0463(3) Uani 1 1 d . . . . .
N1 N 0.5177(3) 1.6051(8) 1.4582(4) 0.0332(19) Uani 1 1 d . . . . .
N2 N 0.5727(3) 1.4382(7) 1.5608(5) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.4883(3) 1.4138(8) 1.6015(5) 0.038(2) Uani 1 1 d . . . . .
N4 N 0.4346(3) 1.5822(7) 1.4996(4) 0.0315(18) Uani 1 1 d . . . . .
C1 C 0.4866(5) 1.6858(13) 1.4131(6) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.5100(4) 1.7300(12) 1.3711(6) 0.043(3) Uani 1 1 d . . . . .
H2A H 0.496625 1.787659 1.336131 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5534(5) 1.6788(13) 1.3879(6) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.576621 1.690553 1.366829 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5594(5) 1.6015(9) 1.4442(7) 0.047(3) Uani 1 1 d . . . . .
C5 C 0.6010(5) 1.5319(13) 1.4754(7) 0.039(3) Uani 1 1 d . . . . .
C6 C 0.6034(5) 1.4550(11) 1.5300(8) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.6465(5) 1.3830(14) 1.5657(7) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.675990 1.380817 1.556455 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6383(5) 1.3211(14) 1.6128(8) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.659710 1.263971 1.642822 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5908(4) 1.3569(10) 1.6099(6) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.5670(4) 1.3099(10) 1.6519(5) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.5176(4) 1.3361(9) 1.6459(5) 0.029(2) Uani 1 1 d . U . . .
C12 C 0.4932(5) 1.2850(13) 1.6872(6) 0.047(3) Uani 1 1 d . . . . .
H12A H 0.507262 1.230735 1.723629 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4464(4) 1.3285(12) 1.6649(6) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.420805 1.307702 1.680491 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4443(4) 1.4135(10) 1.6120(5) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.4014(7) 1.4781(14) 1.5764(9) 0.056(4) Uani 1 1 d . . . . .
C16 C 0.3967(4) 1.5564(12) 1.5219(6) 0.043(3) Uani 1 1 d . . . . .
C17 C 0.3530(5) 1.6214(13) 1.4857(7) 0.054(3) Uani 1 1 d . U . . .
H17A H 0.322859 1.620829 1.493391 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3633(5) 1.6843(16) 1.4380(7) 0.063(4) Uani 1 1 d . . . . .
H18A H 0.340724 1.733641 1.404542 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4151(4) 1.6638(9) 1.4463(6) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.4381(5) 1.7090(11) 1.4069(7) 0.044(3) Uani 1 1 d . . . . .
C21 C 0.6432(4) 1.5369(15) 1.4509(7) 0.047(3) Uani 1 1 d . . . . .
C22 C 0.6396(8) 1.4737(19) 1.3941(12) 0.072(6) Uani 1 1 d . . . . .
H22A H 0.610501 1.429595 1.370064 0.086 Uiso 1 1 calc R U . . .
C23 C 0.6815(8) 1.4757(18) 1.3712(11) 0.066(5) Uani 1 1 d . . . . .
H23A H 0.679351 1.434611 1.331525 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7236(5) 1.5370(17) 1.4073(8) 0.057(4) Uani 1 1 d . . . . .
C25 C 0.7259(6) 1.6001(17) 1.4630(9) 0.066(4) Uani 1 1 d . . . . .
H25A H 0.754870 1.644122 1.487235 0.080 Uiso 1 1 calc R U . . .
C26 C 0.6860(5) 1.6007(16) 1.4849(7) 0.057(4) Uani 1 1 d . . . . .
H26A H 0.688341 1.645561 1.523576 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7691(7) 1.537(2) 1.3844(11) 0.087(5) Uani 1 1 d D U . . .
C28 C 0.760(4) 1.620(11) 1.321(4) 0.091(7) Uani 0.20(2) 1 d D U P A 1
H28A H 0.748867 1.703352 1.327788 0.137 Uiso 0.20(2) 1 calc R U P A 1
H28B H 0.791325 1.628730 1.312777 0.137 Uiso 0.20(2) 1 calc R U P A 1
H28C H 0.735938 1.580460 1.282933 0.137 Uiso 0.20(2) 1 calc R U P A 1
C29 C 0.787(4) 1.406(5) 1.376(6) 0.090(9) Uani 0.20(2) 1 d D . P A 1
H29A H 0.815605 1.412523 1.361777 0.136 Uiso 0.20(2) 1 calc R U P A 1
H29B H 0.797023 1.360872 1.418041 0.136 Uiso 0.20(2) 1 calc R U P A 1
H29C H 0.761101 1.359379 1.342956 0.136 Uiso 0.20(2) 1 calc R U P A 1
C30 C 0.813(2) 1.598(9) 1.434(4) 0.087(5) Uani 0.20(2) 1 d D U P A 1
H30A H 0.804308 1.683772 1.442332 0.131 Uiso 0.20(2) 1 calc R U P A 1
H30B H 0.823017 1.550481 1.475018 0.131 Uiso 0.20(2) 1 calc R U P A 1
H30C H 0.839782 1.601010 1.416913 0.131 Uiso 0.20(2) 1 calc R U P A 1
C28' C 0.7788(10) 1.669(3) 1.3646(16) 0.091(7) Uani 0.80(2) 1 d . . P A 2
H28D H 0.782350 1.726640 1.400918 0.137 Uiso 0.80(2) 1 calc R U P A 2
H28E H 0.808970 1.668648 1.354420 0.137 Uiso 0.80(2) 1 calc R U P A 2
H28F H 0.751319 1.695262 1.325785 0.137 Uiso 0.80(2) 1 calc R U P A 2
C29' C 0.7629(9) 1.437(3) 1.3313(14) 0.090(9) Uani 0.80(2) 1 d D . P A 2
H29D H 0.756786 1.355954 1.347630 0.136 Uiso 0.80(2) 1 calc R U P A 2
H29E H 0.735076 1.459734 1.291897 0.136 Uiso 0.80(2) 1 calc R U P A 2
H29F H 0.792727 1.433119 1.320532 0.136 Uiso 0.80(2) 1 calc R U P A 2
C30' C 0.8124(11) 1.504(3) 1.4434(16) 0.087(5) Uani 0.80(2) 1 d D . P A 2
H30D H 0.816738 1.566778 1.477708 0.131 Uiso 0.80(2) 1 calc R U P A 2
H30E H 0.807206 1.421588 1.459903 0.131 Uiso 0.80(2) 1 calc R U P A 2
H30F H 0.841792 1.500923 1.431392 0.131 Uiso 0.80(2) 1 calc R U P A 2
C31 C 0.5946(4) 1.2222(11) 1.7056(6) 0.039(2) Uani 1 1 d . . . . .
C32 C 0.5890(5) 1.0953(12) 1.7016(7) 0.053(3) Uani 1 1 d . . . . .
H32A H 0.569890 1.058592 1.660866 0.064 Uiso 1 1 calc R U . . .
C33 C 0.6114(10) 1.0150(17) 1.7581(11) 0.068(6) Uani 1 1 d . . . . .
H33A H 0.604239 0.928049 1.755288 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6423(4) 1.0640(11) 1.8143(6) 0.039(2) Uani 1 1 d . . . . .
C35 C 0.6483(6) 1.1928(13) 1.8178(7) 0.058(4) Uani 1 1 d . . . . .
H35A H 0.668934 1.229970 1.857538 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6244(6) 1.2688(13) 1.7638(7) 0.055(3) Uani 1 1 d . . . . .
H36A H 0.629210 1.356691 1.768022 0.066 Uiso 1 1 calc R U . . .
C37 C 0.6687(7) 0.9807(19) 1.8745(10) 0.071(5) Uani 1 1 d D U . . .
C38 C 0.6584(18) 0.841(4) 1.851(2) 0.087(7) Uani 0.47(2) 1 d . U P B 1
H38A H 0.674533 0.784737 1.887362 0.130 Uiso 0.47(2) 1 calc R U P B 1
H38B H 0.623031 0.825750 1.834345 0.130 Uiso 0.47(2) 1 calc R U P B 1
H38C H 0.671222 0.826193 1.815195 0.130 Uiso 0.47(2) 1 calc R U P B 1
C39 C 0.717(2) 1.030(4) 1.910(2) 0.104(12) Uani 0.47(2) 1 d . . P B 1
H39A H 0.733433 0.976693 1.948013 0.155 Uiso 0.47(2) 1 calc R U P B 1
H39B H 0.736200 1.031812 1.880970 0.155 Uiso 0.47(2) 1 calc R U P B 1
H39C H 0.714060 1.115113 1.924999 0.155 Uiso 0.47(2) 1 calc R U P B 1
C40 C 0.6521(19) 1.033(5) 1.9322(19) 0.109(10) Uani 0.47(2) 1 d D U P B 1
H40A H 0.667697 0.984181 1.972154 0.163 Uiso 0.47(2) 1 calc R U P B 1
H40B H 0.662024 1.121097 1.940597 0.163 Uiso 0.47(2) 1 calc R U P B 1
H40C H 0.616445 1.027029 1.919197 0.163 Uiso 0.47(2) 1 calc R U P B 1
C38' C 0.6258(12) 0.904(3) 1.8883(19) 0.087(7) Uani 0.53(2) 1 d D . P B 2
H38D H 0.606385 0.858595 1.848511 0.130 Uiso 0.53(2) 1 calc R U P B 2
H38E H 0.640334 0.844157 1.924091 0.130 Uiso 0.53(2) 1 calc R U P B 2
H38F H 0.604670 0.962190 1.900790 0.130 Uiso 0.53(2) 1 calc R U P B 2
C39' C 0.6943(18) 0.874(3) 1.8546(17) 0.104(12) Uani 0.53(2) 1 d . . P B 2
H39D H 0.673953 0.844354 1.810879 0.155 Uiso 0.53(2) 1 calc R U P B 2
H39E H 0.725861 0.903075 1.853584 0.155 Uiso 0.53(2) 1 calc R U P B 2
H39F H 0.699587 0.805838 1.886389 0.155 Uiso 0.53(2) 1 calc R U P B 2
C40' C 0.691(2) 1.037(6) 1.935(2) 0.109(10) Uani 0.53(2) 1 d . . P B 2
H40D H 0.670559 1.104115 1.941321 0.163 Uiso 0.53(2) 1 calc R U P B 2
H40E H 0.696714 0.974418 1.970111 0.163 Uiso 0.53(2) 1 calc R U P B 2
H40F H 0.722988 1.071655 1.937306 0.163 Uiso 0.53(2) 1 calc R U P B 2
C41 C 0.3585(6) 1.4686(15) 1.5969(8) 0.053(3) Uani 1 1 d . . . . .
C42 C 0.3595(7) 1.5322(17) 1.6531(10) 0.061(4) Uani 1 1 d . . . . .
H42A H 0.387313 1.580784 1.677156 0.073 Uiso 1 1 calc R U . . .
C43 C 0.3200(7) 1.5243(15) 1.6735(9) 0.055(4) Uani 1 1 d . . . . .
H43A H 0.321388 1.569151 1.711826 0.065 Uiso 1 1 calc R U . . .
C44 C 0.2789(5) 1.4555(16) 1.6419(8) 0.057(3) Uani 1 1 d . . . . .
C45 C 0.2790(5) 1.3922(15) 1.5886(7) 0.056(3) Uani 1 1 d . . . . .
H45A H 0.251063 1.343514 1.565296 0.068 Uiso 1 1 calc R U . . .
C46 C 0.3180(6) 1.3943(16) 1.5658(7) 0.058(4) Uani 1 1 d . . . . .
H46A H 0.316853 1.344925 1.528903 0.070 Uiso 1 1 calc R U . . .
C47 C 0.2345(5) 1.4502(17) 1.6671(8) 0.059(3) Uani 1 1 d D . . . .
C48 C 0.2283(7) 1.322(2) 1.6887(13) 0.079(7) Uani 0.81(2) 1 d . . P C 1
H48A H 0.226557 1.262822 1.653707 0.118 Uiso 0.81(2) 1 calc R U P C 1
H48B H 0.256180 1.301458 1.728274 0.118 Uiso 0.81(2) 1 calc R U P C 1
H48C H 0.197976 1.318060 1.698467 0.118 Uiso 0.81(2) 1 calc R U P C 1
C49 C 0.2376(7) 1.551(3) 1.7191(10) 0.069(6) Uani 0.81(2) 1 d . . P C 1
H49A H 0.241677 1.633029 1.702038 0.104 Uiso 0.81(2) 1 calc R U P C 1
H49B H 0.207419 1.549618 1.729288 0.104 Uiso 0.81(2) 1 calc R U P C 1
H49C H 0.265623 1.533017 1.759094 0.104 Uiso 0.81(2) 1 calc R U P C 1
C50 C 0.1853(9) 1.491(4) 1.6098(16) 0.095(10) Uani 0.81(2) 1 d . . P C 1
H50A H 0.189228 1.576125 1.595200 0.143 Uiso 0.81(2) 1 calc R U P C 1
H50B H 0.178606 1.433264 1.572733 0.143 Uiso 0.81(2) 1 calc R U P C 1
H50C H 0.158033 1.489792 1.626101 0.143 Uiso 0.81(2) 1 calc R U P C 1
C48' C 0.206(2) 1.341(6) 1.620(3) 0.079(7) Uani 0.19(2) 1 d D . P C 2
H48D H 0.185147 1.284426 1.585912 0.118 Uiso 0.19(2) 1 calc R U P C 2
H48E H 0.240324 1.323213 1.627742 0.118 Uiso 0.19(2) 1 calc R U P C 2
H48F H 0.199259 1.327109 1.660854 0.118 Uiso 0.19(2) 1 calc R U P C 2
C49' C 0.257(3) 1.391(10) 1.737(4) 0.069(6) Uani 0.19(2) 1 d . . P C 2
H49D H 0.231230 1.384393 1.756876 0.104 Uiso 0.19(2) 1 calc R U P C 2
H49E H 0.269640 1.307766 1.734119 0.104 Uiso 0.19(2) 1 calc R U P C 2
H49F H 0.283315 1.444456 1.765160 0.104 Uiso 0.19(2) 1 calc R U P C 2
C50' C 0.194(3) 1.477(18) 1.598(3) 0.095(10) Uani 0.19(2) 1 d D . P C 2
H50D H 0.168549 1.478954 1.554097 0.143 Uiso 0.19(2) 1 calc R U P C 2
H50E H 0.182662 1.521637 1.629040 0.143 Uiso 0.19(2) 1 calc R U P C 2
H50F H 0.223726 1.517741 1.595927 0.143 Uiso 0.19(2) 1 calc R U P C 2
C51 C 0.4103(4) 1.7935(11) 1.3505(6) 0.040(3) Uani 1 1 d . . . . .
C52 C 0.4117(7) 1.9173(15) 1.3550(8) 0.067(4) Uani 1 1 d . . . . .
H52A H 0.430929 1.952397 1.396137 0.080 Uiso 1 1 calc R U . . .
C53 C 0.3885(8) 1.9968(13) 1.3067(10) 0.056(5) Uani 1 1 d . . . . .
H53A H 0.389911 2.084408 1.314477 0.067 Uiso 1 1 calc R U . . .
C54 C 0.3614(5) 1.9473(12) 1.2427(7) 0.046(3) Uani 1 1 d . . . . .
C55 C 0.3563(5) 1.8186(15) 1.2391(7) 0.053(3) Uani 1 1 d . . . . .
H55A H 0.335577 1.782143 1.199186 0.063 Uiso 1 1 calc R U . . .
C56 C 0.3800(4) 1.7418(12) 1.2910(6) 0.046(3) Uani 1 1 d . . . . .
H56A H 0.375968 1.653704 1.286485 0.055 Uiso 1 1 calc R U . . .
C57 C 0.3377(8) 2.027(2) 1.1846(9) 0.067(4) Uani 1 1 d D U . . .
C58 C 0.2963(11) 2.102(4) 1.1925(17) 0.087(8) Uani 0.56(2) 1 d . . P D 1
H58A H 0.273263 2.045386 1.202297 0.130 Uiso 0.56(2) 1 calc R U P D 1
H58B H 0.309491 2.161493 1.228711 0.130 Uiso 0.56(2) 1 calc R U P D 1
H58C H 0.279219 2.147468 1.151793 0.130 Uiso 0.56(2) 1 calc R U P D 1
C59 C 0.3079(12) 1.960(3) 1.1211(13) 0.063(5) Uani 0.56(2) 1 d . . P D 1
H59A H 0.283133 1.906849 1.128968 0.095 Uiso 0.56(2) 1 calc R U P D 1
H59B H 0.291813 2.021819 1.087202 0.095 Uiso 0.56(2) 1 calc R U P D 1
H59C H 0.329743 1.907754 1.106337 0.095 Uiso 0.56(2) 1 calc R U P D 1
C60 C 0.3770(14) 2.110(3) 1.1686(19) 0.092(9) Uani 0.56(2) 1 d . . P D 1
H60A H 0.360531 2.162101 1.129935 0.138 Uiso 0.56(2) 1 calc R U P D 1
H60B H 0.393618 2.164256 1.206276 0.138 Uiso 0.56(2) 1 calc R U P D 1
H60C H 0.401050 2.056175 1.159718 0.138 Uiso 0.56(2) 1 calc R U P D 1
C58' C 0.2812(10) 1.986(4) 1.157(3) 0.087(8) Uani 0.44(2) 1 d D U P D 2
H58D H 0.266103 2.006915 1.189567 0.130 Uiso 0.44(2) 1 calc R U P D 2
H58E H 0.264164 2.029750 1.115947 0.130 Uiso 0.44(2) 1 calc R U P D 2
H58F H 0.278910 1.895215 1.149322 0.130 Uiso 0.44(2) 1 calc R U P D 2
C59' C 0.3708(15) 2.002(3) 1.1405(16) 0.063(5) Uani 0.44(2) 1 d . U P D 2
H59D H 0.358095 2.050815 1.099872 0.095 Uiso 0.44(2) 1 calc R U P D 2
H59E H 0.404644 2.026809 1.164940 0.095 Uiso 0.44(2) 1 calc R U P D 2
H59F H 0.369863 1.912669 1.129601 0.095 Uiso 0.44(2) 1 calc R U P D 2
C60' C 0.324(2) 2.153(4) 1.205(2) 0.092(9) Uani 0.44(2) 1 d . U P D 2
H60D H 0.303365 2.140605 1.231468 0.138 Uiso 0.44(2) 1 calc R U P D 2
H60E H 0.353547 2.198568 1.229990 0.138 Uiso 0.44(2) 1 calc R U P D 2
H60F H 0.305545 2.200798 1.165157 0.138 Uiso 0.44(2) 1 calc R U P D 2
C61 C 0.5273(7) 1.6696(15) 1.5946(10) 0.076(3) Uani 1 1 d . U . . .
C62 C 0.5818(7) 1.7088(16) 1.6122(11) 0.076(3) Uani 1 1 d . . . . .
C63 C 0.5101(8) 1.6825(17) 1.6455(11) 0.076(3) Uani 1 1 d . . . . .
F1 F 0.5054(7) 1.7830(10) 1.5507(8) 0.126(5) Uani 1 1 d . U . . .
F2 F 0.5976(4) 1.7100(15) 1.5628(7) 0.120(5) Uani 1 1 d . . . . .
F3 F 0.5923(5) 1.8126(15) 1.6435(9) 0.140(6) Uani 1 1 d . . . . .
F4 F 0.6078(4) 1.6197(14) 1.6562(6) 0.108(4) Uani 1 1 d . . . . .
F5 F 0.5253(11) 1.7935(17) 1.6799(10) 0.232(14) Uani 1 1 d . . . . .
F6 F 0.5284(6) 1.6028(16) 1.6943(6) 0.130(5) Uani 1 1 d . . . . .
F7 F 0.4632(6) 1.6767(12) 1.6308(7) 0.110(4) Uani 1 1 d . . . . .
O O 0.4784(3) 1.3534(8) 1.4652(5) 0.0509(19) Uani 1 1 d . . . . .
C64 C 0.4276(7) 1.319(2) 1.4403(11) 0.0509(19) Uani 0.67(2) 1 d . . P E 1
H64A H 0.423153 1.245648 1.411576 0.076 Uiso 0.67(2) 1 calc R U P E 1
H64B H 0.416903 1.298238 1.477097 0.076 Uiso 0.67(2) 1 calc R U P E 1
H64C H 0.408101 1.388620 1.415323 0.076 Uiso 0.67(2) 1 calc R U P E 1
C64' C 0.4937(14) 1.241(4) 1.505(2) 0.0509(19) Uani 0.33(2) 1 d . . P E 2
H64D H 0.483302 1.166743 1.477377 0.076 Uiso 0.33(2) 1 calc R U P E 2
H64E H 0.529401 1.240602 1.526417 0.076 Uiso 0.33(2) 1 calc R U P E 2
H64F H 0.478565 1.240013 1.539054 0.076 Uiso 0.33(2) 1 calc R U P E 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Rh N3 90.2(4) . . ?
N4 Rh N1 90.5(4) . . ?
N3 Rh N1 178.6(4) . . ?
N4 Rh N2 179.0(5) . . ?
N3 Rh N2 90.6(4) . . ?
N1 Rh N2 88.7(4) . . ?
N4 Rh C61 89.1(6) . . ?
N3 Rh C61 91.4(6) . . ?
N1 Rh C61 89.9(6) . . ?
N2 Rh C61 91.4(6) . . ?
N4 Rh O 90.9(3) . . ?
N3 Rh O 89.5(4) . . ?
N1 Rh O 89.2(4) . . ?
N2 Rh O 88.5(3) . . ?
C61 Rh O 179.1(7) . . ?
C4 N1 C1 106.1(10) . . ?
C4 N1 Rh 127.7(7) . . ?
C1 N1 Rh 126.2(8) . . ?
C9 N2 C6 110.6(9) . . ?
C9 N2 Rh 124.7(8) . . ?
C6 N2 Rh 124.3(8) . . ?
C11 N3 C14 106.0(9) . . ?
C11 N3 Rh 128.5(7) . . ?
C14 N3 Rh 125.6(7) . . ?
C16 N4 C19 105.9(8) . . ?
C16 N4 Rh 128.7(7) . . ?
C19 N4 Rh 125.3(7) . . ?
N1 C1 C20 124.8(12) . . ?
N1 C1 C2 108.8(10) . . ?
C20 C1 C2 126.1(12) . . ?
C3 C2 C1 108.9(11) . . ?
C3 C2 H2A 125.6 . . ?
C1 C2 H2A 125.6 . . ?
C2 C3 C4 107.2(12) . . ?
C2 C3 H3A 126.4 . . ?
C4 C3 H3A 126.4 . . ?
N1 C4 C5 127.5(11) . . ?
N1 C4 C3 109.0(10) . . ?
C5 C4 C3 123.5(12) . . ?
C4 C5 C6 119.8(11) . . ?
C4 C5 C21 119.6(11) . . ?
C6 C5 C21 120.6(11) . . ?
N2 C6 C5 131.7(10) . . ?
N2 C6 C7 106.0(11) . . ?
C5 C6 C7 122.2(13) . . ?
C8 C7 C6 108.9(12) . . ?
C8 C7 H7A 125.5 . . ?
C6 C7 H7A 125.5 . . ?
C7 C8 C9 105.8(10) . . ?
C7 C8 H8A 127.1 . . ?
C9 C8 H8A 127.1 . . ?
N2 C9 C10 127.0(10) . . ?
N2 C9 C8 108.5(10) . . ?
C10 C9 C8 124.5(11) . . ?
C9 C10 C11 125.3(10) . . ?
C9 C10 C31 118.3(10) . . ?
C11 C10 C31 116.3(10) . . ?
N3 C11 C12 111.1(10) . . ?
N3 C11 C10 123.8(10) . . ?
C12 C11 C10 125.1(10) . . ?
C13 C12 C11 107.6(10) . . ?
C13 C12 H12A 126.2 . . ?
C11 C12 H12A 126.2 . . ?
C12 C13 C14 104.9(10) . . ?
C12 C13 H13A 127.6 . . ?
C14 C13 H13A 127.6 . . ?
N3 C14 C15 127.6(11) . . ?
N3 C14 C13 110.4(9) . . ?
C15 C14 C13 121.9(11) . . ?
C14 C15 C16 123.8(14) . . ?
C14 C15 C41 119.2(12) . . ?
C16 C15 C41 116.9(11) . . ?
N4 C16 C17 112.3(10) . . ?
N4 C16 C15 124.0(10) . . ?
C17 C16 C15 123.7(11) . . ?
C18 C17 C16 105.6(12) . . ?
C18 C17 H17A 127.2 . . ?
C16 C17 H17A 127.2 . . ?
C17 C18 C19 109.0(11) . . ?
C17 C18 H18A 125.5 . . ?
C19 C18 H18A 125.5 . . ?
C20 C19 N4 126.8(10) . . ?
C20 C19 C18 125.9(11) . . ?
N4 C19 C18 107.1(9) . . ?
C19 C20 C1 126.1(12) . . ?
C19 C20 C51 118.9(10) . . ?
C1 C20 C51 115.0(11) . . ?
C26 C21 C22 119.3(14) . . ?
C26 C21 C5 121.7(14) . . ?
C22 C21 C5 119.0(16) . . ?
C21 C22 C23 119(2) . . ?
C21 C22 H22A 120.6 . . ?
C23 C22 H22A 120.5 . . ?
C24 C23 C22 120(2) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 119.8(14) . . ?
C25 C24 C27 119.9(18) . . ?
C23 C24 C27 120.3(17) . . ?
C24 C25 C26 121.0(18) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C21 C26 C25 121.1(16) . . ?
C21 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C29' C27 C28' 114(2) . . ?
C29' C27 C30' 109(2) . . ?
C28' C27 C30' 106(2) . . ?
C29' C27 C24 110(2) . . ?
C29 C27 C24 114(4) . . ?
C28' C27 C24 110.4(17) . . ?
C30' C27 C24 106.4(17) . . ?
C29 C27 C30 104(5) . . ?
C24 C27 C30 112(3) . . ?
C29 C27 C28 111(6) . . ?
C24 C27 C28 112(4) . . ?
C30 C27 C28 102(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C36 C31 C32 116.7(12) . . ?
C36 C31 C10 119.5(11) . . ?
C32 C31 C10 123.6(12) . . ?
C31 C32 C33 121.7(14) . . ?
C31 C32 H32A 119.2 . . ?
C33 C32 H32A 119.2 . . ?
C34 C33 C32 119.8(16) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C33 C34 C35 117.9(13) . . ?
C33 C34 C37 121.4(15) . . ?
C35 C34 C37 120.7(14) . . ?
C34 C35 C36 121.0(12) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C31 C36 C35 122.6(13) . . ?
C31 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
C40' C37 C39' 119(3) . . ?
C40' C37 C34 119(3) . . ?
C39' C37 C34 110.0(19) . . ?
C34 C37 C39 110(2) . . ?
C34 C37 C38 107(2) . . ?
C39 C37 C38 124(3) . . ?
C34 C37 C40 105(2) . . ?
C39 C37 C40 88(4) . . ?
C38 C37 C40 121(3) . . ?
C40' C37 C38' 101(3) . . ?
C39' C37 C38' 99(3) . . ?
C34 C37 C38' 105.3(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.4 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.4 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C42 C41 C46 117.5(15) . . ?
C42 C41 C15 118.3(17) . . ?
C46 C41 C15 124.1(17) . . ?
C43 C42 C41 119.5(18) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C42 C43 C44 123.8(17) . . ?
C42 C43 H43A 118.1 . . ?
C44 C43 H43A 118.1 . . ?
C45 C44 C43 115.9(15) . . ?
C45 C44 C47 122.2(16) . . ?
C43 C44 C47 121.8(15) . . ?
C44 C45 C46 123.3(15) . . ?
C44 C45 H45A 118.3 . . ?
C46 C45 H45A 118.3 . . ?
C41 C46 C45 119.8(15) . . ?
C41 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C48 C47 C49 113.2(18) . . ?
C48 C47 C44 110.6(13) . . ?
C49 C47 C44 112.8(15) . . ?
C48 C47 C50 109(2) . . ?
C49 C47 C50 100.8(17) . . ?
C44 C47 C50 109.9(16) . . ?
C44 C47 C50' 95(4) . . ?
C44 C47 C48' 97(2) . . ?
C50' C47 C48' 58(8) . . ?
C44 C47 C49' 104(3) . . ?
C50' C47 C49' 157(7) . . ?
C48' C47 C49' 106(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C50' C48' C47 61(4) . . ?
C50' C48' H48D 109.5 . . ?
C47 C48' H48D 170.2 . . ?
C50' C48' H48E 109.5 . . ?
C47 C48' H48E 75.6 . . ?
H48D C48' H48E 109.5 . . ?
C50' C48' H48F 109.5 . . ?
C47 C48' H48F 75.6 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C48' C50' C47 61(4) . . ?
C48' C50' H50D 109.5 . . ?
C47 C50' H50D 170.6 . . ?
C48' C50' H50E 109.5 . . ?
C47 C50' H50E 75.4 . . ?
H50D C50' H50E 109.5 . . ?
C48' C50' H50F 109.5 . . ?
C47 C50' H50F 75.4 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C52 C51 C56 117.1(12) . . ?
C52 C51 C20 122.9(13) . . ?
C56 C51 C20 120.0(11) . . ?
C51 C52 C53 125.7(17) . . ?
C51 C52 H52A 117.2 . . ?
C53 C52 H52A 117.2 . . ?
C52 C53 C54 118.7(14) . . ?
C52 C53 H53A 120.6 . . ?
C54 C53 H53A 120.6 . . ?
C55 C54 C53 115.6(12) . . ?
C55 C54 C57 121.0(14) . . ?
C53 C54 C57 123.3(14) . . ?
C56 C55 C54 122.5(14) . . ?
C56 C55 H55A 118.8 . . ?
C54 C55 H55A 118.8 . . ?
C55 C56 C51 119.8(13) . . ?
C55 C56 H56A 120.1 . . ?
C51 C56 H56A 120.1 . . ?
C60 C57 C54 110.8(19) . . ?
C59' C57 C54 102.6(18) . . ?
C60 C57 C59 107(2) . . ?
C54 C57 C59 116.8(19) . . ?
C60 C57 C58 113(3) . . ?
C54 C57 C58 111(2) . . ?
C59 C57 C58 97(2) . . ?
C59' C57 C58' 119(3) . . ?
C54 C57 C58' 106(2) . . ?
C59' C57 C60' 127(3) . . ?
C54 C57 C60' 111(2) . . ?
C58' C57 C60' 90(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C58' H58D 109.5 . . ?
C57 C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C57 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C57 C59' H59D 109.5 . . ?
C57 C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C57 C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C57 C60' H60D 109.5 . . ?
C57 C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C57 C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C63 C61 C62 113.9(18) . . ?
C63 C61 F1 103.5(14) . . ?
C62 C61 F1 96.0(15) . . ?
C63 C61 Rh 117.9(13) . . ?
C62 C61 Rh 116.8(10) . . ?
F1 C61 Rh 104.4(12) . . ?
F3 C62 F4 105.1(19) . . ?
F3 C62 F2 109.8(17) . . ?
F4 C62 F2 108.1(15) . . ?
F3 C62 C61 113.4(14) . . ?
F4 C62 C61 104.5(15) . . ?
F2 C62 C61 115.2(18) . . ?
F7 C63 F6 105.3(17) . . ?
F7 C63 F5 106.6(17) . . ?
F6 C63 F5 99(2) . . ?
F7 C63 C61 117(2) . . ?
F6 C63 C61 115.1(17) . . ?
F5 C63 C61 112.3(16) . . ?
C64' O Rh 106.8(16) . . ?
C64 O Rh 120.4(9) . . ?
O C64 H64A 109.5 . . ?
O C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O C64' H64D 109.5 . . ?
O C64' H64E 109.5 . . ?
H64D C64' H64E 109.5 . . ?
O C64' H64F 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
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
Rh N4 2.012(9) . ?
Rh N3 2.023(11) . ?
Rh N1 2.039(9) . ?
Rh N2 2.064(9) . ?
Rh C61 2.149(17) . ?
Rh O 2.159(9) . ?
N1 C4 1.354(16) . ?
N1 C1 1.381(14) . ?
N2 C9 1.333(15) . ?
N2 C6 1.304(18) . ?
N3 C11 1.331(14) . ?
N3 C14 1.383(13) . ?
N4 C16 1.381(13) . ?
N4 C19 1.401(13) . ?
C1 C20 1.394(17) . ?
C1 C2 1.402(18) . ?
C2 C3 1.307(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.436(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(17) . ?
C5 C6 1.42(2) . ?
C5 C21 1.505(16) . ?
C6 C7 1.446(15) . ?
C7 C8 1.312(19) . ?
C7 H7A 0.9500 . ?
C8 C9 1.416(15) . ?
C8 H8A 0.9500 . ?
C9 C10 1.419(16) . ?
C10 C11 1.429(15) . ?
C10 C31 1.494(16) . ?
C11 C12 1.434(16) . ?
C12 C13 1.360(17) . ?
C12 H12A 0.9500 . ?
C13 C14 1.449(15) . ?
C13 H13A 0.9500 . ?
C14 C15 1.401(18) . ?
C15 C16 1.417(19) . ?
C15 C41 1.47(2) . ?
C16 C17 1.423(17) . ?
C17 C18 1.36(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.475(16) . ?
C18 H18A 0.9500 . ?
C19 C20 1.349(17) . ?
C20 C51 1.510(18) . ?
C21 C26 1.38(2) . ?
C21 C22 1.38(3) . ?
C22 C23 1.47(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.37(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.37(2) . ?
C24 C27 1.57(2) . ?
C25 C26 1.403(19) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C29' 1.53(3) . ?
C27 C29 1.54(4) . ?
C27 C28' 1.53(4) . ?
C27 C30' 1.49(4) . ?
C27 C30 1.50(4) . ?
C27 C28 1.59(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C36 1.352(19) . ?
C31 C32 1.366(18) . ?
C32 C33 1.45(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.34(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.387(19) . ?
C34 C37 1.547(19) . ?
C35 C36 1.40(2) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C40' 1.39(5) . ?
C37 C39' 1.51(5) . ?
C37 C39 1.45(6) . ?
C37 C38 1.57(6) . ?
C37 C40 1.60(3) . ?
C37 C38' 1.61(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41 C42 1.39(2) . ?
C41 C46 1.39(2) . ?
C42 C43 1.38(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.37(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.34(2) . ?
C44 C47 1.58(2) . ?
C45 C46 1.39(2) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.48(3) . ?
C47 C49 1.54(3) . ?
C47 C50 1.60(3) . ?
C47 C50' 1.58(3) . ?
C47 C48' 1.59(3) . ?
C47 C49' 1.57(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48' C50' 1.54(18) . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
C51 C52 1.33(2) . ?
C51 C56 1.399(18) . ?
C52 C53 1.34(2) . ?
C52 H52A 0.9500 . ?
C53 C54 1.44(2) . ?
C53 H53A 0.9500 . ?
C54 C55 1.38(2) . ?
C54 C57 1.48(2) . ?
C55 C56 1.370(17) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C60 1.58(4) . ?
C57 C59' 1.60(4) . ?
C57 C59 1.53(4) . ?
C57 C58 1.51(4) . ?
C57 C58' 1.60(3) . ?
C57 C60' 1.52(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
C61 C63 1.37(3) . ?
C61 C62 1.56(3) . ?
C61 F1 1.54(2) . ?
C62 F3 1.28(2) . ?
C62 F4 1.37(2) . ?
C62 F2 1.31(2) . ?
C63 F7 1.29(2) . ?
C63 F6 1.32(2) . ?
C63 F5 1.39(2) . ?
O C64' 1.46(4) . ?
O C64 1.44(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?
