# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_mjl18047_0m
_audit_block_doi                 10.5517/ccdc.csd.cc21r8rv
_database_code_depnum_ccdc_archive 'CCDC 1899207'
loop_
_audit_author_name
_audit_author_address
'Ir complex'
;xiangtan university
China
;
_audit_update_record             
;
2019-02-25 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C77 H93 Ir N4 O6'
_chemical_formula_sum            'C77 H93 Ir N4 O6'
_chemical_formula_weight         1362.75
_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 0.0150 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'
Ir Ir -5.4390 5.4710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.071(2)
_cell_length_b                   22.561(2)
_cell_length_c                   14.0914(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.614(5)
_cell_angle_gamma                90
_cell_volume                     6623.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    176(2)
_cell_measurement_theta_max      39.25
_cell_measurement_theta_min      3.244
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    2.992
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1662 before and 0.1051 after correction. The Ratio of minimum to maximum transmission is 0.5880. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66349
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.370
_diffrn_reflns_theta_min         3.243
_diffrn_ambient_temperature      176.57
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.954
_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                4729
_reflns_number_total             12202
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00011(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     800
_refine_ls_number_reflns         12202
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.1708
_refine_ls_R_factor_gt           0.0959
_refine_ls_restrained_S_all      0.974
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2581
_refine_ls_wR_factor_ref         0.3419
_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. Restrained distances
 C65-C66 = C67-C66 = C68-C67 = C69-C68 = C70-C69
 1.53 with sigma of 0.02
 C66-C68
 2.4 with sigma of 0.02
 C68-C70
 2.4 with sigma of 0.02
 C67-C65
 2.4 with sigma of 0.02
 C72-C71
 1.53 with sigma of 0.02
 C30-C29 = C31-C30 = C31-C32 = C33-C32 = C34-C35 = C35-C36
 1.53 with sigma of 0.02
 C34-C33
 1.53 with sigma of 0.02
 C70-C72
 2.4 with sigma of 0.02
 C69-C71
 2.4 with sigma of 0.02
 C70-C71
 1.53 with sigma of 0.02
 C65-C66 = C67-C66 = C68-C67 = C69-C68 = C70-C69 = C70-C71 = C72-C71
 1.53 with sigma of 0.02
 C69-C67
 2.4 with sigma of 0.02
 C27-C26 = C27-C28 = C25-C26 = C25-C24 = C24-C23 = C23-C22 = C22-C21
 1.53 with sigma of 0.02
 H68B-H71B
 2 with sigma of 0.02
 H67A-H69A
 2 with sigma of 0.02
3. Rigid bond restraints
 O4, C65
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C60, C61
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C54 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim
C72: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O2 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O1 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim
C28: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
  C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C16(H16), C17(H17),
 C19(H19), C38(H38), C39(H39), C40(H40), C41(H41), C46(H46), C48(H48), C49(H49),
  C52(H52), C53(H53), C75(H75)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C64(H64A,H64B,H64C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.7315 0.5656 0.6363 0.1285(3) Uani 1 1 d . . . . .
O1 O 0.9264 0.6779 1.2108 0.150(3) Uani 1 1 d . U . . .
O2 O 0.6670 0.6974 0.5684 0.153(3) Uani 1 1 d . U . . .
O3 O 0.5821 0.5887 0.0046 0.170(4) Uani 1 1 d . . . . .
O4 O 0.8845 0.5996 0.6095 0.181(3) Uani 1 1 d . U . . .
O5 O 0.7250 0.4769 0.5902 0.135(2) Uani 1 1 d . . . . .
O6 O 0.6784 0.5369 0.7469 0.129(2) Uani 1 1 d . . . . .
N1 N 0.8057 0.5569 0.7461 0.136(3) Uani 1 1 d . . . . .
N2 N 0.8927 0.5521 0.9158 0.151(4) Uani 1 1 d . . . . .
N3 N 0.6557 0.5770 0.5293 0.125(3) Uani 1 1 d . . . . .
N4 N 0.5618 0.5725 0.3601 0.127(3) Uani 1 1 d . . . . .
C1 C 0.8536 0.5116 0.7616 0.140(4) Uani 1 1 d . . . . .
C2 C 0.8571 0.4674 0.6921 0.156(4) Uani 1 1 d . . . . .
H2 H 0.8283 0.4674 0.6334 0.188 Uiso 1 1 calc R . . . .
C3 C 0.9033 0.4241 0.7114 0.159(5) Uani 1 1 d . . . . .
H3 H 0.9080 0.3959 0.6630 0.191 Uiso 1 1 calc R . . . .
C4 C 0.9438 0.4202 0.8003 0.175(6) Uani 1 1 d . . . . .
H4 H 0.9731 0.3882 0.8133 0.211 Uiso 1 1 calc R . . . .
C5 C 0.9400 0.4651 0.8706 0.167(5) Uani 1 1 d . . . . .
H5 H 0.9682 0.4654 0.9298 0.201 Uiso 1 1 calc R . . . .
C6 C 0.8936 0.5080 0.8489 0.150(4) Uani 1 1 d . . . . .
C7 C 0.8538 0.5955 0.8977 0.142(4) Uani 1 1 d . . . . .
C8 C 0.8125 0.5986 0.8076 0.120(3) Uani 1 1 d . . . . .
C9 C 0.7705 0.6494 0.7839 0.129(3) Uani 1 1 d . . . . .
C10 C 0.7337 0.6461 0.6874 0.135(4) Uani 1 1 d . . . . .
C11 C 0.7031 0.6980 0.6574 0.135(4) Uani 1 1 d . . . . .
C12 C 0.7056 0.7498 0.7203 0.149(4) Uani 1 1 d . . . . .
H12 H 0.6819 0.7844 0.6990 0.179 Uiso 1 1 calc R . . . .
C13 C 0.7416 0.7489 0.8093 0.139(4) Uani 1 1 d . . . . .
H13 H 0.7439 0.7842 0.8463 0.167 Uiso 1 1 calc R . . . .
C14 C 0.7747 0.7004 0.8486 0.129(3) Uani 1 1 d . . . . .
C15 C 0.8116 0.6963 0.9432 0.137(4) Uani 1 1 d . . . . .
C16 C 0.8129 0.7396 1.0088 0.137(4) Uani 1 1 d . . . . .
H16 H 0.7864 0.7734 0.9931 0.165 Uiso 1 1 calc R . . . .
C17 C 0.8513 0.7379 1.0996 0.137(4) Uani 1 1 d . . . . .
H17 H 0.8532 0.7707 1.1421 0.164 Uiso 1 1 calc R . . . .
C18 C 0.8866 0.6863 1.1253 0.140(4) Uani 1 1 d . . . . .
C19 C 0.8874 0.6405 1.0536 0.137(4) Uani 1 1 d . . . . .
H19 H 0.9132 0.6063 1.0692 0.164 Uiso 1 1 calc R . . . .
C20 C 0.8524 0.6448 0.9648 0.132(3) Uani 1 1 d . . . . .
C21 C 0.9297 0.7204 1.2781 0.158(3) Uani 1 1 d D U . . .
H21A H 0.8898 0.7212 1.3073 0.190 Uiso 1 1 calc R . . . .
H21B H 0.9357 0.7597 1.2495 0.190 Uiso 1 1 calc R . . . .
C22 C 0.9866 0.7052 1.3525 0.173(4) Uani 1 1 d D U . . .
H22A H 1.0261 0.7075 1.3226 0.208 Uiso 1 1 calc R . . . .
H22B H 0.9821 0.6637 1.3738 0.208 Uiso 1 1 calc R . . . .
C23 C 0.9940 0.7464 1.4416 0.190(4) Uani 1 1 d D U . . .
H23A H 0.9581 0.7403 1.4785 0.228 Uiso 1 1 calc R . . . .
H23B H 0.9941 0.7885 1.4216 0.228 Uiso 1 1 calc R . . . .
C24 C 1.0599 0.7298 1.5047 0.203(4) Uani 1 1 d D U . . .
H24A H 1.0615 0.6865 1.5159 0.244 Uiso 1 1 calc R . . . .
H24B H 1.0956 0.7403 1.4694 0.244 Uiso 1 1 calc R . . . .
C25 C 1.0689 0.7623 1.6020 0.232(5) Uani 1 1 d D U . . .
H25A H 1.0349 0.7505 1.6398 0.278 Uiso 1 1 calc R . . . .
H25B H 1.0665 0.8057 1.5920 0.278 Uiso 1 1 calc R . . . .
C26 C 1.1358 0.7446 1.6557 0.255(6) Uani 1 1 d D U . . .
H26A H 1.1349 0.7008 1.6538 0.306 Uiso 1 1 calc R . . . .
H26B H 1.1653 0.7564 1.6106 0.306 Uiso 1 1 calc R . . . .
C27 C 1.1731 0.7581 1.7520 0.277(7) Uani 1 1 d D U . . .
H27A H 1.1546 0.7354 1.8014 0.332 Uiso 1 1 calc R . . . .
H27B H 1.1688 0.8008 1.7659 0.332 Uiso 1 1 calc R . . . .
C28 C 1.2446 0.7427 1.7583 0.313(10) Uani 1 1 d D U . . .
H28A H 1.2539 0.7317 1.6945 0.469 Uiso 1 1 calc GR . . . .
H28B H 1.2549 0.7093 1.8025 0.469 Uiso 1 1 calc GR . . . .
H28C H 1.2705 0.7772 1.7819 0.469 Uiso 1 1 calc GR . . . .
C29 C 0.6389 0.7483 0.5318 0.182(4) Uani 1 1 d D U . . .
H29A H 0.6719 0.7781 0.5225 0.218 Uiso 1 1 calc R . . . .
H29B H 0.6110 0.7650 0.5758 0.218 Uiso 1 1 calc R . . . .
C30 C 0.5990 0.7319 0.4355 0.215(5) Uani 1 1 d D U . . .
H30A H 0.6284 0.7119 0.3969 0.258 Uiso 1 1 calc R . . . .
H30B H 0.5674 0.7017 0.4490 0.258 Uiso 1 1 calc R . . . .
C31 C 0.5635 0.7765 0.3735 0.247(5) Uani 1 1 d D U . . .
H31A H 0.5933 0.8052 0.3502 0.297 Uiso 1 1 calc R . . . .
H31B H 0.5334 0.7984 0.4083 0.297 Uiso 1 1 calc R . . . .
C32 C 0.5274 0.7417 0.2907 0.266(6) Uani 1 1 d D U . . .
H32A H 0.5309 0.7642 0.2315 0.319 Uiso 1 1 calc R . . . .
H32B H 0.5512 0.7042 0.2865 0.319 Uiso 1 1 calc R . . . .
C33 C 0.4588 0.7256 0.2865 0.280(6) Uani 1 1 d D U . . .
H33A H 0.4363 0.7584 0.3143 0.336 Uiso 1 1 calc R . . . .
H33B H 0.4557 0.6900 0.3265 0.336 Uiso 1 1 calc R . . . .
C34 C 0.4242 0.7130 0.1824 0.286(7) Uani 1 1 d D U . . .
H34A H 0.4454 0.6780 0.1586 0.344 Uiso 1 1 calc R . . . .
H34B H 0.3797 0.7010 0.1877 0.344 Uiso 1 1 calc R . . . .
C35 C 0.4202 0.7591 0.1060 0.296(7) Uani 1 1 d D U . . .
H35A H 0.4635 0.7668 0.0899 0.355 Uiso 1 1 calc R . . . .
H35B H 0.4036 0.7964 0.1298 0.355 Uiso 1 1 calc R . . . .
C36 C 0.3743 0.7379 0.0132 0.306(10) Uani 1 1 d D U . . .
H36A H 0.3916 0.7017 -0.0117 0.459 Uiso 1 1 calc GR . . . .
H36B H 0.3713 0.7690 -0.0358 0.459 Uiso 1 1 calc GR . . . .
H36C H 0.3315 0.7299 0.0294 0.459 Uiso 1 1 calc GR . . . .
C37 C 0.5905 0.5773 0.5368 0.110(3) Uani 1 1 d . . . . .
C38 C 0.5678 0.5851 0.6239 0.122(3) Uani 1 1 d . . . . .
H38 H 0.5970 0.5909 0.6814 0.147 Uiso 1 1 calc R . . . .
C39 C 0.5047 0.5844 0.6258 0.123(3) Uani 1 1 d . . . . .
H39 H 0.4901 0.5892 0.6860 0.148 Uiso 1 1 calc R . . . .
C40 C 0.4556 0.5764 0.5384 0.123(3) Uani 1 1 d . . . . .
H40 H 0.4111 0.5747 0.5425 0.148 Uiso 1 1 calc R . . . .
C41 C 0.4776 0.5719 0.4529 0.119(3) Uani 1 1 d . . . . .
H41 H 0.4478 0.5669 0.3958 0.143 Uiso 1 1 calc R . . . .
C42 C 0.5445 0.5743 0.4473 0.115(3) Uani 1 1 d . . . . .
C43 C 0.6710 0.5781 0.4434 0.133(4) Uani 1 1 d . . . . .
C44 C 0.6238 0.5783 0.3593 0.130(4) Uani 1 1 d . . . . .
C45 C 0.6449 0.5828 0.2602 0.139(4) Uani 1 1 d . . . . .
C46 C 0.6009 0.5793 0.1801 0.125(3) Uani 1 1 d . . . . .
H46 H 0.5573 0.5707 0.1845 0.150 Uiso 1 1 calc R . . . .
C47 C 0.6204 0.5884 0.0916 0.178(7) Uani 1 1 d . . . . .
C48 C 0.6848 0.5946 0.0851 0.184(7) Uani 1 1 d . . . . .
H48 H 0.6973 0.6010 0.0239 0.220 Uiso 1 1 calc R . . . .
C49 C 0.7301 0.5920 0.1625 0.165(5) Uani 1 1 d . . . . .
H49 H 0.7743 0.5921 0.1553 0.198 Uiso 1 1 calc R . . . .
C50 C 0.7115 0.5890 0.2566 0.162(5) Uani 1 1 d . . . . .
C51 C 0.7582 0.5904 0.3457 0.172(6) Uani 1 1 d . . . . .
C52 C 0.8261 0.6020 0.3484 0.176(6) Uani 1 1 d . . . . .
H52 H 0.8428 0.6092 0.2905 0.212 Uiso 1 1 calc R . . . .
C53 C 0.8659 0.6027 0.4338 0.186(7) Uani 1 1 d . . . . .
H53 H 0.9107 0.6078 0.4342 0.223 Uiso 1 1 calc R . . . .
C54 C 0.8425 0.5962 0.5211 0.172(5) Uani 1 1 d . U . . .
C55 C 0.7770 0.5857 0.5229 0.151(5) Uani 1 1 d . . . . .
C56 C 0.7379 0.5850 0.4403 0.126(3) Uani 1 1 d . . . . .
C57 C 0.5093 0.5820 0.0039 0.164(5) Uani 1 1 d . . . . .
H57A H 0.4996 0.5443 0.0349 0.197 Uiso 1 1 calc R . . . .
H57B H 0.4924 0.6153 0.0385 0.197 Uiso 1 1 calc R . . . .
C58 C 0.4818 0.5822 -0.0939 0.164(6) Uani 1 1 d . . . . .
H58A H 0.4966 0.5472 -0.1267 0.197 Uiso 1 1 calc R . . . .
H58B H 0.4953 0.6183 -0.1256 0.197 Uiso 1 1 calc R . . . .
C59 C 0.4071 0.5810 -0.1008 0.178(7) Uani 1 1 d . . . . .
H59A H 0.3939 0.5447 -0.0694 0.214 Uiso 1 1 calc R . . . .
H59B H 0.3927 0.6157 -0.0667 0.214 Uiso 1 1 calc R . . . .
C60 C 0.3761 0.5821 -0.2035 0.193(7) Uani 1 1 d . U . . .
H60A H 0.3946 0.5501 -0.2390 0.232 Uiso 1 1 calc R . . . .
H60B H 0.3857 0.6204 -0.2326 0.232 Uiso 1 1 calc R . . . .
C61 C 0.3037 0.5739 -0.2139 0.188(7) Uani 1 1 d . U . . .
H61A H 0.2861 0.6051 -0.1758 0.226 Uiso 1 1 calc R . . . .
H61B H 0.2949 0.5352 -0.1855 0.226 Uiso 1 1 calc R . . . .
C62 C 0.2667 0.5762 -0.3192 0.186(7) Uani 1 1 d . . . . .
H62A H 0.2742 0.6153 -0.3474 0.223 Uiso 1 1 calc R . . . .
H62B H 0.2846 0.5456 -0.3580 0.223 Uiso 1 1 calc R . . . .
C63 C 0.1979 0.5668 -0.3253 0.221(9) Uani 1 1 d . . . . .
H63A H 0.1788 0.5977 -0.2885 0.266 Uiso 1 1 calc R . . . .
H63B H 0.1893 0.5276 -0.2983 0.266 Uiso 1 1 calc R . . . .
C64 C 0.1679 0.5699 -0.4347 0.272(13) Uani 1 1 d . . . . .
H64A H 0.1977 0.5522 -0.4737 0.408 Uiso 1 1 calc GR . . . .
H64B H 0.1602 0.6114 -0.4535 0.408 Uiso 1 1 calc GR . . . .
H64C H 0.1272 0.5482 -0.4448 0.408 Uiso 1 1 calc GR . . . .
C65 C 0.9605 0.5987 0.6120 0.326(9) Uani 1 1 d D U . . .
H65A H 0.9770 0.5601 0.5929 0.392 Uiso 1 1 calc R . . . .
H65B H 0.9764 0.6315 0.5751 0.392 Uiso 1 1 calc R . . . .
C66 C 0.9719 0.6091 0.7209 0.339(8) Uani 1 1 d D U . . .
H66A H 0.9796 0.6516 0.7359 0.407 Uiso 1 1 calc R . . . .
H66B H 0.9346 0.5955 0.7503 0.407 Uiso 1 1 calc R . . . .
C67 C 1.0310 0.5724 0.7566 0.350(8) Uani 1 1 d D U . . .
H67A H 1.0667 0.5811 0.7204 0.420 Uiso 1 1 calc DR . . . .
H67B H 1.0216 0.5294 0.7534 0.420 Uiso 1 1 calc R . . . .
C68 C 1.0459 0.5948 0.8626 0.352(8) Uani 1 1 d D U . . .
H68A H 1.0090 0.6172 0.8804 0.423 Uiso 1 1 calc R . . . .
H68B H 1.0554 0.5611 0.9075 0.423 Uiso 1 1 calc DR . . . .
C69 C 1.1042 0.6348 0.8651 0.347(8) Uani 1 1 d D U . . .
H69A H 1.1248 0.6281 0.8073 0.416 Uiso 1 1 calc DR . . . .
H69B H 1.0912 0.6769 0.8662 0.416 Uiso 1 1 calc R . . . .
C70 C 1.1505 0.6202 0.9542 0.344(8) Uani 1 1 d D U . . .
H70A H 1.1290 0.6236 1.0118 0.413 Uiso 1 1 calc R . . . .
H70B H 1.1874 0.6479 0.9613 0.413 Uiso 1 1 calc R . . . .
C71 C 1.1733 0.5569 0.9430 0.342(9) Uani 1 1 d D U . . .
H71A H 1.1848 0.5501 0.8783 0.410 Uiso 1 1 calc R . . . .
H71B H 1.1402 0.5278 0.9550 0.410 Uiso 1 1 calc DR . . . .
C72 C 1.2327 0.5538 1.0210 0.353(12) Uani 1 1 d D U . . .
H72A H 1.2648 0.5275 0.9997 0.530 Uiso 1 1 calc GR . . . .
H72B H 1.2202 0.5382 1.0805 0.530 Uiso 1 1 calc GR . . . .
H72C H 1.2509 0.5936 1.0327 0.530 Uiso 1 1 calc GR . . . .
C73 C 0.7096 0.3741 0.5834 0.149(4) Uani 1 1 d . . . . .
H73A H 0.7026 0.3785 0.5134 0.224 Uiso 1 1 calc GR . . . .
H73B H 0.6776 0.3468 0.6025 0.224 Uiso 1 1 calc GR . . . .
H73C H 0.7527 0.3581 0.6043 0.224 Uiso 1 1 calc GR . . . .
C74 C 0.7037 0.4325 0.6287 0.128(4) Uani 1 1 d . . . . .
C75 C 0.6746 0.4356 0.7126 0.135(4) Uani 1 1 d . . . . .
H75 H 0.6627 0.3990 0.7386 0.162 Uiso 1 1 calc R . . . .
C76 C 0.6622 0.4854 0.7595 0.132(3) Uani 1 1 d . . . . .
C77 C 0.6183 0.4771 0.8380 0.166(5) Uani 1 1 d . . . . .
H77A H 0.6308 0.4410 0.8747 0.249 Uiso 1 1 calc GR . . . .
H77B H 0.5735 0.4737 0.8073 0.249 Uiso 1 1 calc GR . . . .
H77C H 0.6228 0.5114 0.8812 0.249 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
Ir1 O5 2.1013 . ?
Ir1 O6 2.1498 . ?
Ir1 N1 2.0382 . ?
Ir1 N3 2.0404 . ?
Ir1 C10 1.9533 . ?
Ir1 C55 2.0345 . ?
O1 C18 1.3753 . ?
O1 C21 1.3433 . ?
O2 C11 1.3658 . ?
O2 C29 1.3580 . ?
O3 C47 1.3616 . ?
O3 C57 1.5411 . ?
O4 C54 1.4182 . ?
O4 C65 1.5974 . ?
O5 C74 1.2539 . ?
O6 C76 1.2297 . ?
N1 C1 1.4287 . ?
N1 C8 1.2733 . ?
N2 C6 1.3728 . ?
N2 C7 1.2783 . ?
N3 C37 1.3953 . ?
N3 C43 1.2986 . ?
N4 C42 1.3344 . ?
N4 C44 1.3134 . ?
C1 C2 1.4079 . ?
C1 C6 1.3858 . ?
C2 H2 0.9500 . ?
C2 C3 1.3768 . ?
C3 H3 0.9500 . ?
C3 C4 1.4090 . ?
C4 H4 0.9500 . ?
C4 C5 1.4284 . ?
C5 H5 0.9500 . ?
C5 C6 1.3763 . ?
C7 C8 1.4286 . ?
C7 C20 1.4636 . ?
C8 C9 1.4554 . ?
C9 C10 1.4621 . ?
C9 C14 1.4642 . ?
C10 C11 1.3730 . ?
C11 C12 1.4631 . ?
C12 H12 0.9500 . ?
C12 C13 1.3657 . ?
C13 H13 0.9500 . ?
C13 C14 1.3682 . ?
C14 C15 1.4415 . ?
C15 C16 1.3428 . ?
C15 C20 1.4497 . ?
C16 H16 0.9500 . ?
C16 C17 1.4091 . ?
C17 H17 0.9500 . ?
C17 C18 1.3972 . ?
C18 C19 1.4474 . ?
C19 H19 0.9500 . ?
C19 C20 1.3575 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5091 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5532 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5779 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5422 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5488 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.4937 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5359 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5316 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.4638 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.5150 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.4808 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.5640 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.4890 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.5800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.3935 . ?
C37 C42 1.4727 . ?
C38 H38 0.9500 . ?
C38 C39 1.3340 . ?
C39 H39 0.9500 . ?
C39 C40 1.4956 . ?
C40 H40 0.9500 . ?
C40 C41 1.3570 . ?
C41 H41 0.9500 . ?
C41 C42 1.4244 . ?
C43 C44 1.4295 . ?
C43 C56 1.4249 . ?
C44 C45 1.5314 . ?
C45 C46 1.3510 . ?
C45 C50 1.4202 . ?
C46 H46 0.9500 . ?
C46 C47 1.3865 . ?
C47 C48 1.3804 . ?
C48 H48 0.9500 . ?
C48 C49 1.3396 . ?
C49 H49 0.9500 . ?
C49 C50 1.4387 . ?
C50 C51 1.4750 . ?
C51 C52 1.4487 . ?
C51 C56 1.4651 . ?
C52 H52 0.9500 . ?
C52 C53 1.3596 . ?
C53 H53 0.9500 . ?
C53 C54 1.3994 . ?
C54 C55 1.4035 . ?
C55 C56 1.3210 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.4123 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.5632 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.4965 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.5218 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.5707 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.4550 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.5779 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.5346 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.5167 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.5633 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.5208 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.5060 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.5219 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.5393 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.4780 . ?
C74 C75 1.4132 . ?
C75 H75 0.9500 . ?
C75 C76 1.3503 . ?
C76 C77 1.5563 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?

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
O5 Ir1 O6 85.4 . . ?
N1 Ir1 O5 98.6 . . ?
N1 Ir1 O6 81.0 . . ?
N1 Ir1 N3 177.7 . . ?
N3 Ir1 O5 83.4 . . ?
N3 Ir1 O6 98.1 . . ?
C10 Ir1 O5 175.4 . . ?
C10 Ir1 O6 90.0 . . ?
C10 Ir1 N1 80.6 . . ?
C10 Ir1 N3 97.4 . . ?
C10 Ir1 C55 95.4 . . ?
C55 Ir1 O5 89.2 . . ?
C55 Ir1 O6 173.9 . . ?
C55 Ir1 N1 102.7 . . ?
C55 Ir1 N3 78.5 . . ?
C21 O1 C18 118.6 . . ?
C29 O2 C11 119.4 . . ?
C47 O3 C57 117.4 . . ?
C54 O4 C65 120.7 . . ?
C74 O5 Ir1 129.7 . . ?
C76 O6 Ir1 125.1 . . ?
C1 N1 Ir1 129.0 . . ?
C8 N1 Ir1 116.2 . . ?
C8 N1 C1 114.7 . . ?
C7 N2 C6 119.5 . . ?
C37 N3 Ir1 128.0 . . ?
C43 N3 Ir1 114.5 . . ?
C43 N3 C37 117.1 . . ?
C44 N4 C42 114.5 . . ?
C2 C1 N1 120.6 . . ?
C6 C1 N1 120.0 . . ?
C6 C1 C2 119.1 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.5 . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.2 . . ?
C6 C5 H5 121.4 . . ?
N2 C6 C1 119.8 . . ?
N2 C6 C5 116.1 . . ?
C5 C6 C1 123.8 . . ?
N2 C7 C8 120.1 . . ?
N2 C7 C20 121.8 . . ?
C8 C7 C20 118.0 . . ?
N1 C8 C7 124.1 . . ?
N1 C8 C9 115.0 . . ?
C7 C8 C9 120.7 . . ?
C8 C9 C10 113.2 . . ?
C8 C9 C14 119.9 . . ?
C10 C9 C14 126.3 . . ?
C9 C10 Ir1 111.7 . . ?
C11 C10 Ir1 134.0 . . ?
C11 C10 C9 113.8 . . ?
O2 C11 C10 116.5 . . ?
O2 C11 C12 121.9 . . ?
C10 C11 C12 121.4 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 117.8 . . ?
C12 C13 C14 124.3 . . ?
C14 C13 H13 117.8 . . ?
C13 C14 C9 113.4 . . ?
C13 C14 C15 126.7 . . ?
C15 C14 C9 119.9 . . ?
C14 C15 C20 117.9 . . ?
C16 C15 C14 122.8 . . ?
C16 C15 C20 119.2 . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C17 123.7 . . ?
C17 C16 H16 118.2 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.0 . . ?
C18 C17 H17 121.0 . . ?
O1 C18 C17 125.0 . . ?
O1 C18 C19 116.3 . . ?
C17 C18 C19 118.3 . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0 . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C7 122.8 . . ?
C19 C20 C7 118.7 . . ?
C19 C20 C15 118.3 . . ?
O1 C21 H21A 110.5 . . ?
O1 C21 H21B 110.5 . . ?
O1 C21 C22 106.2 . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C21 C22 C23 113.5 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 110.4 . . ?
C22 C23 H23B 110.4 . . ?
C22 C23 C24 106.6 . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.6 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
C24 C25 C26 107.0 . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
C25 C26 H26A 103.4 . . ?
C25 C26 H26B 103.4 . . ?
H26A C26 H26B 105.2 . . ?
C27 C26 C25 135.0 . . ?
C27 C26 H26A 103.4 . . ?
C27 C26 H26B 103.4 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C26 C27 C28 112.6 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 H29A 110.5 . . ?
O2 C29 H29B 110.5 . . ?
O2 C29 C30 106.3 . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C29 C30 H30A 106.9 . . ?
C29 C30 H30B 106.9 . . ?
H30A C30 H30B 106.7 . . ?
C31 C30 C29 121.7 . . ?
C31 C30 H30A 106.9 . . ?
C31 C30 H30B 106.9 . . ?
C30 C31 H31A 110.8 . . ?
C30 C31 H31B 110.8 . . ?
C30 C31 C32 104.7 . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C31 C32 H32A 106.8 . . ?
C31 C32 H32B 106.8 . . ?
H32A C32 H32B 106.6 . . ?
C33 C32 C31 122.2 . . ?
C33 C32 H32A 106.8 . . ?
C33 C32 H32B 106.8 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C32 C33 C34 113.4 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 107.0 . . ?
C33 C34 H34B 107.0 . . ?
H34A C34 H34B 106.8 . . ?
C35 C34 C33 121.2 . . ?
C35 C34 H34A 107.0 . . ?
C35 C34 H34B 107.0 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C34 C35 C36 110.4 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C42 117.7 . . ?
C38 C37 N3 122.7 . . ?
C38 C37 C42 119.4 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 118.2 . . ?
C38 C39 C40 123.5 . . ?
C40 C39 H39 118.2 . . ?
C39 C40 H40 121.5 . . ?
C41 C40 C39 117.1 . . ?
C41 C40 H40 121.5 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2 . . ?
C42 C41 H41 119.4 . . ?
N4 C42 C37 123.6 . . ?
N4 C42 C41 117.4 . . ?
C41 C42 C37 119.0 . . ?
N3 C43 C44 122.2 . . ?
N3 C43 C56 114.5 . . ?
C56 C43 C44 123.0 . . ?
N4 C44 C43 124.2 . . ?
N4 C44 C45 116.1 . . ?
C43 C44 C45 119.6 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 C50 122.3 . . ?
C50 C45 C44 117.6 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 118.9 . . ?
C47 C46 H46 120.5 . . ?
O3 C47 C46 126.5 . . ?
O3 C47 C48 113.3 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 122.1 . . ?
C49 C48 H48 119.0 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.5 . . ?
C50 C49 H49 120.3 . . ?
C45 C50 C49 116.4 . . ?
C45 C50 C51 120.5 . . ?
C49 C50 C51 123.0 . . ?
C52 C51 C50 123.8 . . ?
C52 C51 C56 114.3 . . ?
C56 C51 C50 121.7 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.6 . . ?
C54 C53 H53 119.2 . . ?
C53 C54 O4 120.7 . . ?
C53 C54 C55 120.7 . . ?
C55 C54 O4 118.6 . . ?
C54 C55 Ir1 129.3 . . ?
C56 C55 Ir1 112.5 . . ?
C56 C55 C54 118.1 . . ?
C43 C56 C51 117.5 . . ?
C55 C56 C43 117.6 . . ?
C55 C56 C51 124.9 . . ?
O3 C57 H57A 110.6 . . ?
O3 C57 H57B 110.6 . . ?
H57A C57 H57B 108.8 . . ?
C58 C57 O3 105.5 . . ?
C58 C57 H57A 110.6 . . ?
C58 C57 H57B 110.6 . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
C57 C58 C59 108.8 . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
C58 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 C58 110.5 . . ?
C60 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
C59 C60 H60A 109.2 . . ?
C59 C60 H60B 109.2 . . ?
C59 C60 C61 112.1 . . ?
H60A C60 H60B 107.9 . . ?
C61 C60 H60A 109.2 . . ?
C61 C60 H60B 109.2 . . ?
C60 C61 H61A 108.3 . . ?
C60 C61 H61B 108.3 . . ?
C60 C61 C62 115.8 . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 H61A 108.3 . . ?
C62 C61 H61B 108.3 . . ?
C61 C62 H62A 108.9 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C63 C62 C61 113.6 . . ?
C63 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
C62 C63 H63A 110.2 . . ?
C62 C63 H63B 110.2 . . ?
C62 C63 C64 107.5 . . ?
H63A C63 H63B 108.5 . . ?
C64 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O4 C65 H65A 113.4 . . ?
O4 C65 H65B 113.4 . . ?
H65A C65 H65B 110.7 . . ?
C66 C65 O4 91.5 . . ?
C66 C65 H65A 113.4 . . ?
C66 C65 H65B 113.4 . . ?
C65 C66 H66A 110.9 . . ?
C65 C66 H66B 110.9 . . ?
H66A C66 H66B 108.9 . . ?
C67 C66 C65 104.3 . . ?
C67 C66 H66A 110.9 . . ?
C67 C66 H66B 110.9 . . ?
C66 C67 H67A 111.7 . . ?
C66 C67 H67B 111.7 . . ?
C66 C67 C68 100.3 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67A 111.7 . . ?
C68 C67 H67B 111.7 . . ?
C67 C68 H68A 110.7 . . ?
C67 C68 H68B 110.7 . . ?
H68A C68 H68B 108.8 . . ?
C69 C68 C67 105.0 . . ?
C69 C68 H68A 110.7 . . ?
C69 C68 H68B 110.7 . . ?
C68 C69 H69A 110.1 . . ?
C68 C69 H69B 110.1 . . ?
H69A C69 H69B 108.4 . . ?
C70 C69 C68 108.1 . . ?
C70 C69 H69A 110.1 . . ?
C70 C69 H69B 110.1 . . ?
C69 C70 H70A 110.3 . . ?
C69 C70 H70B 110.3 . . ?
C69 C70 C71 107.0 . . ?
H70A C70 H70B 108.6 . . ?
C71 C70 H70A 110.3 . . ?
C71 C70 H70B 110.3 . . ?
C70 C71 H71A 111.4 . . ?
C70 C71 H71B 111.4 . . ?
C70 C71 C72 101.8 . . ?
H71A C71 H71B 109.3 . . ?
C72 C71 H71A 111.4 . . ?
C72 C71 H71B 111.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
O5 C74 C73 117.9 . . ?
O5 C74 C75 123.4 . . ?
C75 C74 C73 118.7 . . ?
C74 C75 H75 116.9 . . ?
C76 C75 C74 126.2 . . ?
C76 C75 H75 116.9 . . ?
O6 C76 C75 129.6 . . ?
O6 C76 C77 115.1 . . ?
C75 C76 C77 115.2 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/methanol'
_chemical_properties_physical    Light-sensitive
_exptl_crystal_preparation       Luminescent
