# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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 
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data_rf2304_pca21
_database_code_depnum_ccdc_archive 'CCDC 2489782'
loop_
_audit_author_name
_audit_author_address
'Roland C Fischer'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2025-09-19 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-09-18
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H57 N4 Nd O4, C H4 O'
_chemical_formula_sum            'C45 H61 N4 Nd O5'
_chemical_formula_weight         882.21
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.7750(10)
_cell_length_b                   12.4393(9)
_cell_length_c                   22.4001(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4116.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1593 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.7581.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1864
_diffrn_reflns_av_unetI/netI     0.1378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55195
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.492
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.89
_diffrn_source_power             0.0445
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                6958
_reflns_number_total             10189
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         2.044
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 
;
 Flack x determined using 2680 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10189
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0020P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0765
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B), C5(H5A,H5B), C8(H8A,H8B),
 C7(H7A,H7B), C6(H6A,H6B), C9(H9A,H9B), C18(H18A,H18B), C27(H27A,H27B),
 C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C24(H24), C22(H22), C31(H31), C33(H33), C40(H40), C42(H42)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5)
;
_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
Nd1 Nd 0.27634(2) 0.17938(2) 0.50463(2) 0.01080(8) Uani 1 1 d . . . . .
C1 C 0.4923(4) 0.3000(5) 0.5221(3) 0.017(2) Uani 1 1 d . . . . .
H1A H 0.535262 0.340344 0.547610 0.020 Uiso 1 1 calc R U . . .
H1B H 0.504755 0.319598 0.480087 0.020 Uiso 1 1 calc R U . . .
N1 N 0.3985(3) 0.3330(4) 0.5374(2) 0.0127(13) Uani 1 1 d . . . . .
O1 O 0.2126(3) 0.2731(3) 0.5765(2) 0.0146(11) Uani 1 1 d . . . . .
C2 C 0.5090(4) 0.1809(6) 0.5301(3) 0.0156(16) Uani 1 1 d . . . . .
H2A H 0.572605 0.164678 0.519669 0.019 Uiso 1 1 calc R U . . .
H2B H 0.500078 0.161966 0.572673 0.019 Uiso 1 1 calc R U . . .
N2 N 0.4482(3) 0.1134(4) 0.4929(3) 0.0129(16) Uani 1 1 d . . . . .
O2 O 0.2849(3) 0.0201(3) 0.5553(2) 0.0148(11) Uani 1 1 d . . . . .
O4 O 0.2502(3) 0.6321(4) 0.4582(2) 0.0201(12) Uani 1 1 d . . . . .
H4 H 0.244266 0.695245 0.470935 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4021(4) 0.0768(5) 0.3873(3) 0.0146(16) Uani 1 1 d . . . . .
H4A H 0.425836 0.076090 0.345960 0.018 Uiso 1 1 calc R U . . .
H4B H 0.388896 0.001588 0.398853 0.018 Uiso 1 1 calc R U . . .
N4 N 0.2726(4) 0.3602(4) 0.4344(3) 0.0133(13) Uani 1 1 d . . . . .
O3 O 0.1443(3) 0.1461(4) 0.4599(2) 0.0136(11) Uani 1 1 d . . . . .
N3 N 0.3164(4) 0.1404(4) 0.3889(3) 0.0131(13) Uani 1 1 d . . . . .
C3 C 0.4743(4) 0.1220(5) 0.4289(3) 0.0138(16) Uani 1 1 d . . . . .
H3A H 0.531726 0.082590 0.422380 0.017 Uiso 1 1 calc R U . . .
H3B H 0.484954 0.198465 0.418884 0.017 Uiso 1 1 calc R U . . .
C5 C 0.3267(4) 0.2385(5) 0.3524(3) 0.0137(16) Uani 1 1 d . . . . .
H5A H 0.315091 0.220071 0.310048 0.016 Uiso 1 1 calc R U . . .
H5B H 0.390019 0.263793 0.355436 0.016 Uiso 1 1 calc R U . . .
O5 O -0.2560(3) 0.1926(4) 0.5260(2) 0.0242(13) Uani 1 1 d . . . . .
H5 H -0.243844 0.127719 0.532456 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3795(4) 0.4376(4) 0.5081(5) 0.0149(14) Uani 1 1 d . . . . .
H8A H 0.433400 0.484400 0.511642 0.018 Uiso 1 1 calc R U . . .
H8B H 0.328795 0.473364 0.529099 0.018 Uiso 1 1 calc R U . . .
C7 C 0.3556(4) 0.4254(5) 0.4435(3) 0.0135(16) Uani 1 1 d . . . . .
H7A H 0.346475 0.497508 0.425851 0.016 Uiso 1 1 calc R U . . .
H7B H 0.406756 0.390820 0.422385 0.016 Uiso 1 1 calc R U . . .
C6 C 0.2636(4) 0.3298(5) 0.3705(3) 0.0129(15) Uani 1 1 d . . . . .
H6A H 0.276676 0.393507 0.345465 0.016 Uiso 1 1 calc R U . . .
H6B H 0.200250 0.307915 0.362746 0.016 Uiso 1 1 calc R U . . .
C9 C 0.3902(4) 0.3380(5) 0.6045(3) 0.0143(16) Uani 1 1 d . . . . .
H9A H 0.444895 0.373419 0.620777 0.017 Uiso 1 1 calc R U . . .
H9B H 0.388822 0.263631 0.620237 0.017 Uiso 1 1 calc R U . . .
C12 C 0.1450(4) 0.4201(6) 0.6271(3) 0.0147(17) Uani 1 1 d . . . . .
C11 C 0.2216(5) 0.3595(5) 0.6103(3) 0.0138(15) Uani 1 1 d . . . . .
C10 C 0.3077(5) 0.3971(6) 0.6270(3) 0.0153(17) Uani 1 1 d . . . . .
C13 C 0.1562(5) 0.5086(6) 0.6637(3) 0.0187(18) Uani 1 1 d . . . . .
H13 H 0.104153 0.548060 0.675584 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3161(5) 0.4858(6) 0.6639(3) 0.0184(17) Uani 1 1 d . . . . .
H15 H 0.374647 0.508730 0.675900 0.022 Uiso 1 1 calc R U . . .
C14 C 0.2407(5) 0.5421(6) 0.6838(3) 0.0206(18) Uani 1 1 d . . . . .
C18 C 0.4613(4) -0.0025(5) 0.5100(5) 0.0145(16) Uani 1 1 d . . . . .
H18A H 0.525137 -0.022500 0.502461 0.017 Uiso 1 1 calc R U . . .
H18B H 0.422951 -0.047681 0.483783 0.017 Uiso 1 1 calc R U . . .
C17 C 0.2503(6) 0.6373(6) 0.7254(4) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.308471 0.672791 0.718198 0.051 Uiso 1 1 calc R U . . .
H17B H 0.247572 0.612528 0.766888 0.051 Uiso 1 1 calc R U . . .
H17C H 0.200945 0.688273 0.718011 0.051 Uiso 1 1 calc R U . . .
C16 C 0.0531(4) 0.3845(6) 0.6061(3) 0.0210(18) Uani 1 1 d . . . . .
H16A H 0.050141 0.389752 0.562449 0.031 Uiso 1 1 calc R U . . .
H16B H 0.006595 0.430675 0.623790 0.031 Uiso 1 1 calc R U . . .
H16C H 0.042703 0.309801 0.618205 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4387(4) -0.0279(5) 0.5742(3) 0.0122(15) Uani 1 1 d . . . . .
C28 C 0.1526(4) 0.1165(5) 0.3556(3) 0.0137(16) Uani 1 1 d . . . . .
C27 C 0.2444(4) 0.0675(5) 0.3641(3) 0.0160(17) Uani 1 1 d . . . . .
H27A H 0.265459 0.039898 0.325054 0.019 Uiso 1 1 calc R U . . .
H27B H 0.238128 0.005068 0.391191 0.019 Uiso 1 1 calc R U . . .
C26 C 0.5506(6) -0.1524(7) 0.7103(4) 0.025(3) Uani 1 1 d . . . . .
H26A H 0.521893 -0.208602 0.734468 0.038 Uiso 1 1 calc R U . . .
H26B H 0.575313 -0.096757 0.736667 0.038 Uiso 1 1 calc R U . . .
H26C H 0.599606 -0.183927 0.686626 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2337(5) -0.0193(6) 0.6756(4) 0.0260(19) Uani 1 1 d . . . . .
H25A H 0.220882 0.057952 0.674993 0.039 Uiso 1 1 calc R U . . .
H25B H 0.228342 -0.046325 0.716546 0.039 Uiso 1 1 calc R U . . .
H25C H 0.190242 -0.056892 0.649927 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5028(4) -0.0724(5) 0.6115(3) 0.0151(16) Uani 1 1 d . . . . .
H24 H 0.562780 -0.082070 0.597176 0.018 Uiso 1 1 calc R U . . .
C23 C 0.4818(5) -0.1034(6) 0.6695(3) 0.0169(17) Uani 1 1 d . . . . .
C22 C 0.3941(5) -0.0834(5) 0.6889(3) 0.0177(17) Uani 1 1 d . . . . .
H22 H 0.378867 -0.101201 0.728875 0.021 Uiso 1 1 calc R U . . .
C21 C 0.3279(5) -0.0389(6) 0.6531(3) 0.0169(17) Uani 1 1 d . . . . .
C20 C 0.3494(4) -0.0125(5) 0.5937(3) 0.0125(16) Uani 1 1 d . . . . .
C29 C 0.1052(4) 0.1524(5) 0.4063(3) 0.0131(16) Uani 1 1 d . . . . .
C30 C 0.0190(4) 0.1995(5) 0.3986(3) 0.0139(16) Uani 1 1 d . . . . .
C31 C -0.0171(5) 0.2057(5) 0.3414(3) 0.0170(17) Uani 1 1 d . . . . .
H31 H -0.075456 0.236668 0.336626 0.020 Uiso 1 1 calc R U . . .
C32 C 0.0279(6) 0.1686(6) 0.2908(4) 0.016(2) Uani 1 1 d . . . . .
C33 C 0.1135(5) 0.1250(5) 0.2996(3) 0.0156(16) Uani 1 1 d . . . . .
H33 H 0.146420 0.099970 0.265878 0.019 Uiso 1 1 calc R U . . .
C34 C -0.0297(4) 0.2480(6) 0.4513(3) 0.0171(17) Uani 1 1 d . . . . .
H34A H -0.022885 0.326367 0.450477 0.026 Uiso 1 1 calc R U . . .
H34B H -0.003762 0.219718 0.488391 0.026 Uiso 1 1 calc R U . . .
H34C H -0.094090 0.229444 0.449338 0.026 Uiso 1 1 calc R U . . .
C35 C -0.0123(5) 0.1779(6) 0.2297(4) 0.030(2) Uani 1 1 d . . . . .
H35A H 0.023905 0.135963 0.201381 0.045 Uiso 1 1 calc R U . . .
H35B H -0.012768 0.253531 0.217396 0.045 Uiso 1 1 calc R U . . .
H35C H -0.074448 0.150331 0.230225 0.045 Uiso 1 1 calc R U . . .
C36 C 0.1883(4) 0.4182(5) 0.4546(3) 0.0122(16) Uani 1 1 d . . . . .
H36A H 0.200649 0.451018 0.494086 0.015 Uiso 1 1 calc R U . . .
H36B H 0.139723 0.364369 0.460266 0.015 Uiso 1 1 calc R U . . .
C37 C 0.1533(4) 0.5054(5) 0.4132(3) 0.0108(15) Uani 1 1 d . . . . .
C38 C 0.1833(4) 0.6105(6) 0.4168(3) 0.0149(16) Uani 1 1 d . . . . .
C39 C 0.1516(4) 0.6892(6) 0.3785(3) 0.0151(16) Uani 1 1 d . . . . .
C40 C 0.0842(4) 0.6617(5) 0.3378(3) 0.0155(17) Uani 1 1 d . . . . .
H40 H 0.060962 0.715342 0.311775 0.019 Uiso 1 1 calc R U . . .
C41 C 0.0500(5) 0.5578(6) 0.3343(3) 0.0169(17) Uani 1 1 d . . . . .
C42 C 0.0859(4) 0.4808(6) 0.3728(3) 0.0145(16) Uani 1 1 d . . . . .
H42 H 0.063255 0.409326 0.371194 0.017 Uiso 1 1 calc R U . . .
C43 C 0.1914(5) 0.8010(5) 0.3788(4) 0.0232(19) Uani 1 1 d . . . . .
H43A H 0.256576 0.796900 0.371121 0.035 Uiso 1 1 calc R U . . .
H43B H 0.181003 0.834340 0.417886 0.035 Uiso 1 1 calc R U . . .
H43C H 0.162372 0.844411 0.347731 0.035 Uiso 1 1 calc R U . . .
C44 C -0.0213(4) 0.5285(6) 0.2888(3) 0.0228(19) Uani 1 1 d . . . . .
H44A H -0.026169 0.586061 0.259033 0.034 Uiso 1 1 calc R U . . .
H44B H -0.079727 0.519247 0.308827 0.034 Uiso 1 1 calc R U . . .
H44C H -0.004307 0.461316 0.268897 0.034 Uiso 1 1 calc R U . . .
C45 C -0.2428(7) 0.2526(7) 0.5787(4) 0.059(3) Uani 1 1 d . . . . .
H45A H -0.179235 0.247678 0.590918 0.088 Uiso 1 1 calc R U . . .
H45B H -0.281459 0.223789 0.610457 0.088 Uiso 1 1 calc R U . . .
H45C H -0.258496 0.328013 0.571408 0.088 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 N1 2.730(5) . ?
Nd1 O1 2.199(5) . ?
Nd1 N2 2.682(5) . ?
Nd1 O2 2.286(4) . ?
Nd1 N4 2.746(5) . ?
Nd1 O3 2.231(4) . ?
Nd1 N3 2.703(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N1 1.485(7) . ?
C1 C2 1.512(9) . ?
N1 C8 1.484(8) . ?
N1 C9 1.508(8) . ?
O1 C11 1.321(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.486(8) . ?
N2 C3 1.490(10) . ?
N2 C18 1.504(8) . ?
O2 C20 1.346(7) . ?
O4 H4 0.8400 . ?
O4 C38 1.383(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 N3 1.495(8) . ?
C4 C3 1.524(9) . ?
N4 C7 1.484(8) . ?
N4 C6 1.485(9) . ?
N4 C36 1.510(8) . ?
O3 C29 1.335(8) . ?
N3 C5 1.476(8) . ?
N3 C27 1.504(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.526(9) . ?
O5 H5 0.8400 . ?
O5 C45 1.411(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.496(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.510(9) . ?
C12 C11 1.411(9) . ?
C12 C13 1.383(10) . ?
C12 C16 1.504(9) . ?
C11 C10 1.405(9) . ?
C10 C15 1.386(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(9) . ?
C14 C17 1.513(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.510(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 C24 1.378(9) . ?
C19 C20 1.403(9) . ?
C28 C27 1.499(9) . ?
C28 C29 1.408(9) . ?
C28 C33 1.385(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C23 1.497(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C21 1.500(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(10) . ?
C23 C22 1.389(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.380(9) . ?
C21 C20 1.407(10) . ?
C29 C30 1.413(9) . ?
C30 C31 1.389(10) . ?
C30 C34 1.509(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(12) . ?
C32 C33 1.390(10) . ?
C32 C35 1.498(12) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.518(9) . ?
C37 C38 1.383(9) . ?
C37 C42 1.381(9) . ?
C38 C39 1.384(9) . ?
C39 C40 1.393(9) . ?
C39 C43 1.510(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(9) . ?
C41 C42 1.395(9) . ?
C41 C44 1.510(9) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
N1 Nd1 N4 66.03(17) . . ?
O1 Nd1 N1 73.45(16) . . ?
O1 Nd1 N2 129.74(18) . . ?
O1 Nd1 O2 96.85(16) . . ?
O1 Nd1 N4 88.68(16) . . ?
O1 Nd1 O3 93.01(16) . . ?
O1 Nd1 N3 152.98(16) . . ?
N2 Nd1 N1 67.33(15) . . ?
N2 Nd1 N4 102.33(17) . . ?
N2 Nd1 N3 69.15(18) . . ?
O2 Nd1 N1 115.88(16) . . ?
O2 Nd1 N2 74.39(16) . . ?
O2 Nd1 N4 174.46(17) . . ?
O2 Nd1 N3 107.99(16) . . ?
O3 Nd1 N1 145.98(16) . . ?
O3 Nd1 N2 136.64(17) . . ?
O3 Nd1 O2 96.33(16) . . ?
O3 Nd1 N4 82.97(17) . . ?
O3 Nd1 N3 74.19(16) . . ?
N3 Nd1 N1 103.82(16) . . ?
N3 Nd1 N4 66.51(16) . . ?
H1A C1 H1B 107.7 . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.3(5) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 N1 Nd1 111.2(4) . . ?
C1 N1 C9 108.5(5) . . ?
C8 N1 Nd1 111.6(4) . . ?
C8 N1 C1 108.5(5) . . ?
C8 N1 C9 112.9(6) . . ?
C9 N1 Nd1 104.0(4) . . ?
C11 O1 Nd1 143.8(4) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C2 C1 112.9(5) . . ?
N2 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C2 N2 Nd1 110.1(4) . . ?
C2 N2 C3 110.1(5) . . ?
C2 N2 C18 108.8(6) . . ?
C3 N2 Nd1 108.5(4) . . ?
C3 N2 C18 106.3(6) . . ?
C18 N2 Nd1 113.0(3) . . ?
C20 O2 Nd1 128.1(4) . . ?
C38 O4 H4 109.5 . . ?
H4A C4 H4B 107.8 . . ?
N3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
N3 C4 C3 112.6(5) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C7 N4 Nd1 110.6(4) . . ?
C7 N4 C6 110.3(5) . . ?
C7 N4 C36 112.3(5) . . ?
C6 N4 Nd1 110.2(4) . . ?
C6 N4 C36 109.7(5) . . ?
C36 N4 Nd1 103.6(4) . . ?
C29 O3 Nd1 140.4(4) . . ?
C4 N3 Nd1 107.7(4) . . ?
C4 N3 C27 105.7(5) . . ?
C5 N3 Nd1 114.0(4) . . ?
C5 N3 C4 109.7(5) . . ?
C5 N3 C27 111.5(5) . . ?
C27 N3 Nd1 107.9(4) . . ?
N2 C3 C4 112.4(5) . . ?
N2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N3 C5 H5A 108.8 . . ?
N3 C5 H5B 108.8 . . ?
N3 C5 C6 113.9(6) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C45 O5 H5 109.5 . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
N1 C8 C7 112.6(6) . . ?
H8A C8 H8B 107.8 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
N4 C7 C8 112.6(5) . . ?
N4 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N4 C6 C5 113.0(5) . . ?
N4 C6 H6A 109.0 . . ?
N4 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
N1 C9 C10 114.7(6) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C11 C12 C16 118.9(7) . . ?
C13 C12 C11 119.2(6) . . ?
C13 C12 C16 121.9(6) . . ?
O1 C11 C12 120.4(6) . . ?
O1 C11 C10 120.9(6) . . ?
C10 C11 C12 118.5(6) . . ?
C11 C10 C9 118.7(6) . . ?
C15 C10 C9 121.0(6) . . ?
C15 C10 C11 120.3(6) . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.5(7) . . ?
C14 C13 H13 118.7 . . ?
C10 C15 H15 119.3 . . ?
C10 C15 C14 121.5(7) . . ?
C14 C15 H15 119.3 . . ?
C13 C14 C17 121.1(7) . . ?
C15 C14 C13 117.7(7) . . ?
C15 C14 C17 121.2(7) . . ?
N2 C18 H18A 108.7 . . ?
N2 C18 H18B 108.7 . . ?
N2 C18 C19 114.4(7) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C19 C18 120.6(6) . . ?
C24 C19 C20 120.8(7) . . ?
C20 C19 C18 118.4(6) . . ?
C29 C28 C27 118.4(6) . . ?
C33 C28 C27 121.6(7) . . ?
C33 C28 C29 120.0(6) . . ?
N3 C27 H27A 108.2 . . ?
N3 C27 H27B 108.2 . . ?
C28 C27 N3 116.2(6) . . ?
C28 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
C19 C24 H24 119.2 . . ?
C19 C24 C23 121.6(7) . . ?
C23 C24 H24 119.2 . . ?
C24 C23 C26 122.2(7) . . ?
C22 C23 C26 121.0(7) . . ?
C22 C23 C24 116.7(6) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 C23 123.5(7) . . ?
C21 C22 H22 118.3 . . ?
C22 C21 C25 121.9(7) . . ?
C22 C21 C20 118.9(7) . . ?
C20 C21 C25 119.3(6) . . ?
O2 C20 C19 120.6(6) . . ?
O2 C20 C21 121.0(6) . . ?
C19 C20 C21 118.3(6) . . ?
O3 C29 C28 119.5(6) . . ?
O3 C29 C30 121.7(6) . . ?
C28 C29 C30 118.7(7) . . ?
C29 C30 C34 120.0(6) . . ?
C31 C30 C29 118.8(6) . . ?
C31 C30 C34 121.1(6) . . ?
C30 C31 H31 118.4 . . ?
C30 C31 C32 123.2(7) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 C35 121.9(7) . . ?
C33 C32 C31 116.7(8) . . ?
C33 C32 C35 121.4(8) . . ?
C28 C33 C32 122.5(7) . . ?
C28 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 108.3 . . ?
N4 C36 H36B 108.3 . . ?
N4 C36 C37 116.1(5) . . ?
H36A C36 H36B 107.4 . . ?
C37 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
C38 C37 C36 122.0(6) . . ?
C42 C37 C36 119.2(6) . . ?
C42 C37 C38 118.6(6) . . ?
O4 C38 C37 116.9(6) . . ?
O4 C38 C39 121.4(6) . . ?
C37 C38 C39 121.6(7) . . ?
C38 C39 C40 118.3(7) . . ?
C38 C39 C43 121.1(6) . . ?
C40 C39 C43 120.5(6) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.7(7) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C42 117.8(7) . . ?
C40 C41 C44 121.1(7) . . ?
C42 C41 C44 121.1(6) . . ?
C37 C42 C41 121.8(6) . . ?
C37 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 N1 C8 C7 -42.9(6) . . . . ?
Nd1 N1 C9 C10 -76.6(6) . . . . ?
Nd1 O1 C11 C12 144.3(6) . . . . ?
Nd1 O1 C11 C10 -31.5(12) . . . . ?
Nd1 N2 C3 C4 -45.8(6) . . . . ?
Nd1 N2 C18 C19 -61.5(7) . . . . ?
Nd1 O2 C20 C19 -63.9(8) . . . . ?
Nd1 O2 C20 C21 120.4(6) . . . . ?
Nd1 N4 C7 C8 -45.1(6) . . . . ?
Nd1 N4 C6 C5 -45.6(6) . . . . ?
Nd1 N4 C36 C37 -163.9(5) . . . . ?
Nd1 O3 C29 C28 44.8(9) . . . . ?
Nd1 O3 C29 C30 -131.8(6) . . . . ?
Nd1 N3 C5 C6 -34.7(7) . . . . ?
Nd1 N3 C27 C28 70.6(6) . . . . ?
C1 N1 C8 C7 79.9(6) . . . . ?
C1 N1 C9 C10 165.0(6) . . . . ?
C1 C2 N2 Nd1 -48.2(6) . . . . ?
C1 C2 N2 C3 71.4(7) . . . . ?
C1 C2 N2 C18 -172.6(6) . . . . ?
N1 C1 C2 N2 59.4(8) . . . . ?
N1 C8 C7 N4 61.4(7) . . . . ?
N1 C9 C10 C11 59.5(9) . . . . ?
N1 C9 C10 C15 -121.3(7) . . . . ?
O1 C11 C10 C9 1.2(10) . . . . ?
O1 C11 C10 C15 -178.0(7) . . . . ?
C2 C1 N1 Nd1 -36.4(6) . . . . ?
C2 C1 N1 C8 -159.6(6) . . . . ?
C2 C1 N1 C9 77.4(7) . . . . ?
C2 N2 C3 C4 -166.4(5) . . . . ?
C2 N2 C18 C19 61.1(6) . . . . ?
N2 C18 C19 C24 -122.1(6) . . . . ?
N2 C18 C19 C20 62.5(8) . . . . ?
O4 C38 C39 C40 179.9(6) . . . . ?
O4 C38 C39 C43 2.3(10) . . . . ?
C4 N3 C5 C6 -155.4(6) . . . . ?
C4 N3 C27 C28 -174.5(6) . . . . ?
N4 C36 C37 C38 -87.9(8) . . . . ?
N4 C36 C37 C42 95.7(7) . . . . ?
O3 C29 C30 C31 178.7(6) . . . . ?
O3 C29 C30 C34 2.3(9) . . . . ?
N3 C4 C3 N2 65.8(7) . . . . ?
N3 C5 C6 N4 55.8(8) . . . . ?
C3 N2 C18 C19 179.6(5) . . . . ?
C3 C4 N3 Nd1 -45.6(6) . . . . ?
C3 C4 N3 C5 78.9(7) . . . . ?
C3 C4 N3 C27 -160.8(6) . . . . ?
C5 N3 C27 C28 -55.3(8) . . . . ?
C8 N1 C9 C10 44.7(7) . . . . ?
C7 N4 C6 C5 76.8(7) . . . . ?
C7 N4 C36 C37 76.7(7) . . . . ?
C6 N4 C7 C8 -167.2(5) . . . . ?
C6 N4 C36 C37 -46.2(7) . . . . ?
C9 N1 C8 C7 -159.8(5) . . . . ?
C9 C10 C15 C14 178.7(7) . . . . ?
C12 C11 C10 C9 -174.7(7) . . . . ?
C12 C11 C10 C15 6.2(11) . . . . ?
C12 C13 C14 C15 2.6(11) . . . . ?
C12 C13 C14 C17 -178.1(7) . . . . ?
C11 C12 C13 C14 1.4(11) . . . . ?
C11 C10 C15 C14 -2.2(11) . . . . ?
C10 C15 C14 C13 -2.2(11) . . . . ?
C10 C15 C14 C17 178.5(7) . . . . ?
C13 C12 C11 O1 178.4(6) . . . . ?
C13 C12 C11 C10 -5.7(11) . . . . ?
C18 N2 C3 C4 76.0(6) . . . . ?
C18 C19 C24 C23 -175.4(7) . . . . ?
C18 C19 C20 O2 2.5(9) . . . . ?
C18 C19 C20 C21 178.3(6) . . . . ?
C16 C12 C11 O1 0.1(10) . . . . ?
C16 C12 C11 C10 176.0(7) . . . . ?
C16 C12 C13 C14 179.6(7) . . . . ?
C19 C24 C23 C26 179.7(7) . . . . ?
C19 C24 C23 C22 -2.6(10) . . . . ?
C28 C29 C30 C31 2.1(9) . . . . ?
C28 C29 C30 C34 -174.3(6) . . . . ?
C27 N3 C5 C6 87.8(7) . . . . ?
C27 C28 C29 O3 2.8(9) . . . . ?
C27 C28 C29 C30 179.5(6) . . . . ?
C27 C28 C33 C32 179.0(7) . . . . ?
C26 C23 C22 C21 -179.7(7) . . . . ?
C25 C21 C20 O2 -6.5(10) . . . . ?
C25 C21 C20 C19 177.8(6) . . . . ?
C24 C19 C20 O2 -172.8(6) . . . . ?
C24 C19 C20 C21 2.9(10) . . . . ?
C24 C23 C22 C21 2.5(11) . . . . ?
C23 C22 C21 C25 179.5(7) . . . . ?
C23 C22 C21 C20 0.2(11) . . . . ?
C22 C21 C20 O2 172.8(6) . . . . ?
C22 C21 C20 C19 -3.0(10) . . . . ?
C20 C19 C24 C23 -0.1(10) . . . . ?
C29 C28 C27 N3 -63.9(8) . . . . ?
C29 C28 C33 C32 0.3(11) . . . . ?
C29 C30 C31 C32 -0.8(10) . . . . ?
C30 C31 C32 C33 -0.7(11) . . . . ?
C30 C31 C32 C35 -179.1(7) . . . . ?
C31 C32 C33 C28 0.9(11) . . . . ?
C33 C28 C27 N3 117.5(7) . . . . ?
C33 C28 C29 O3 -178.6(6) . . . . ?
C33 C28 C29 C30 -1.9(10) . . . . ?
C34 C30 C31 C32 175.6(7) . . . . ?
C35 C32 C33 C28 179.3(7) . . . . ?
C36 N4 C7 C8 70.2(7) . . . . ?
C36 N4 C6 C5 -159.0(5) . . . . ?
C36 C37 C38 O4 2.9(10) . . . . ?
C36 C37 C38 C39 179.3(6) . . . . ?
C36 C37 C42 C41 179.0(6) . . . . ?
C37 C38 C39 C40 3.6(10) . . . . ?
C37 C38 C39 C43 -174.0(6) . . . . ?
C38 C37 C42 C41 2.5(11) . . . . ?
C38 C39 C40 C41 -1.3(10) . . . . ?
C39 C40 C41 C42 -0.4(10) . . . . ?
C39 C40 C41 C44 -178.3(6) . . . . ?
C40 C41 C42 C37 -0.2(10) . . . . ?
C42 C37 C38 O4 179.4(6) . . . . ?
C42 C37 C38 C39 -4.2(11) . . . . ?
C43 C39 C40 C41 176.3(6) . . . . ?
C44 C41 C42 C37 177.7(7) . . . . ?

_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_rf2298a_0m_d
_database_code_depnum_ccdc_archive 'CCDC 2489784'
loop_
_audit_author_name
_audit_author_address
'Roland C Fischer'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2025-09-19 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-09-18
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H57 Ho N4 O4, C H4 O'
_chemical_formula_sum            'C45 H61 Ho N4 O5'
_chemical_formula_weight         902.90
_chemical_absolute_configuration ad
_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'
Ho Ho -0.2175 4.6783 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.9515(7)
_cell_length_b                   12.4578(6)
_cell_length_c                   22.3763(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4167.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9729
_cell_measurement_temperature    99.97
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1507 before and 0.1080 after correction.
The Ratio of minimum to maximum transmission is 0.7273.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            235200
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.712
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      99.97
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.89
_diffrn_source_power             0.0445
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9522
_reflns_number_total             10760
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.851
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 4252 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.044
_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)+(0.0240P)²+3.0210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0614
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C43(H43A,H43B), C23(H23A,H23B), C22(H22A,H22B), C11(H11A,
 H11B), C32(H32A,H32B), C1(H1A,H1B), C44(H44A,H44B), C34(H34A,H34B), C21(H21A,
 H21B), C10(H10A,H10B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C38(H38), C29(H29), C7(H7), C18(H18), C5(H5), C27(H27), C16(H16)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C41(H41A,H41B,H41C), C8(H8A,H8B,H8C), C42(H42A,H42B,
 H42C), C31(H31A,H31B,H31C), C19(H19A,H19B,H19C), C9(H9A,H9B,H9C), C45(H45A,
 H45B,H45C), C20(H20A,H20B,H20C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5A)
;
_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
O1 O 0.21711(19) 0.7301(3) 0.43320(14) 0.0175(7) Uani 1 1 d . . . . .
O3 O 0.14343(19) 0.8433(2) 0.54385(13) 0.0143(6) Uani 1 1 d . . . . .
N1 N 0.3983(2) 0.6733(3) 0.47284(16) 0.0135(7) Uani 1 1 d . . . . .
N3 N 0.3074(2) 0.8608(3) 0.61862(16) 0.0134(7) Uani 1 1 d . . . . .
Ho1 Ho 0.27534(2) 0.81526(2) 0.50647(2) 0.01029(5) Uani 1 1 d . . . . .
C25 C 0.1005(3) 0.8385(3) 0.5956(2) 0.0150(9) Uani 1 1 d . . . . .
N4 N 0.2702(2) 0.6404(3) 0.57272(16) 0.0125(7) Uani 1 1 d . . . . .
C33 C 0.2594(3) 0.6696(4) 0.6366(2) 0.0131(9) Uani 1 1 d . . . . .
H33A H 0.272982 0.606065 0.661606 0.016 Uiso 1 1 calc R U . . .
H33B H 0.196256 0.689743 0.643939 0.016 Uiso 1 1 calc R U . . .
C43 C 0.3537(3) 0.5753(3) 0.56483(19) 0.0138(8) Uani 1 1 d . . . . .
H43A H 0.344106 0.502741 0.581647 0.017 Uiso 1 1 calc R U . . .
H43B H 0.403047 0.609510 0.587371 0.017 Uiso 1 1 calc R U . . .
C35 C 0.1518(3) 0.4944(3) 0.59163(18) 0.0135(8) Uani 1 1 d . . . . .
C23 C 0.2328(3) 0.9295(4) 0.6425(2) 0.0167(9) Uani 1 1 d . . . . .
H23A H 0.250644 0.955961 0.682449 0.020 Uiso 1 1 calc R U . . .
H23B H 0.226865 0.993001 0.616123 0.020 Uiso 1 1 calc R U . . .
C40 C 0.0834(3) 0.5194(4) 0.6318(2) 0.0167(9) Uani 1 1 d . . . . .
H40 H 0.061799 0.591045 0.633268 0.020 Uiso 1 1 calc R U . . .
N2 N 0.4394(2) 0.8922(3) 0.51787(15) 0.0145(9) Uani 1 1 d . . . . .
C36 C 0.1817(3) 0.3884(3) 0.58901(19) 0.0155(9) Uani 1 1 d . . . . .
C22 C 0.3895(3) 0.9278(4) 0.62233(19) 0.0173(9) Uani 1 1 d . . . . .
H22A H 0.410746 0.928903 0.664236 0.021 Uiso 1 1 calc R U . . .
H22B H 0.374488 1.002428 0.610876 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5036(3) 0.8270(3) 0.4825(2) 0.0172(9) Uani 1 1 d . . . . .
H11A H 0.565290 0.845511 0.494886 0.021 Uiso 1 1 calc R U . . .
H11B H 0.497231 0.845483 0.439712 0.021 Uiso 1 1 calc R U . . .
O2 O 0.27330(18) 0.9711(2) 0.46004(14) 0.0171(7) Uani 1 1 d . . . . .
C4 C 0.1521(3) 0.5871(3) 0.37851(19) 0.0171(9) Uani 1 1 d . . . . .
C32 C 0.3197(3) 0.7622(3) 0.65563(19) 0.0153(9) Uani 1 1 d . . . . .
H32A H 0.307246 0.779894 0.697954 0.018 Uiso 1 1 calc R U . . .
H32B H 0.382835 0.738849 0.652846 0.018 Uiso 1 1 calc R U . . .
C39 C 0.0454(3) 0.4435(4) 0.66983(19) 0.0173(9) Uani 1 1 d . . . . .
C28 C 0.0145(4) 0.8250(4) 0.7087(3) 0.0217(12) Uani 1 1 d . . . . .
C38 C 0.0783(3) 0.3383(4) 0.6662(2) 0.0192(9) Uani 1 1 d . . . . .
H38 H 0.053031 0.284772 0.691258 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3133(3) 0.6104(4) 0.38102(19) 0.0182(9) Uani 1 1 d . . . . .
C30 C -0.0303(3) 0.7430(4) 0.5463(2) 0.0194(10) Uani 1 1 d . . . . .
H30A H -0.004387 0.773534 0.509808 0.029 Uiso 1 1 calc R U . . .
H30B H -0.094576 0.758258 0.547372 0.029 Uiso 1 1 calc R U . . .
H30C H -0.020801 0.665196 0.546640 0.029 Uiso 1 1 calc R U . . .
C29 C 0.1000(3) 0.8696(4) 0.7032(2) 0.0211(10) Uani 1 1 d . . . . .
H29 H 0.129913 0.894729 0.737919 0.025 Uiso 1 1 calc R U . . .
C1 C 0.3938(3) 0.6695(4) 0.4056(2) 0.0183(9) Uani 1 1 d . . . . .
H1A H 0.448700 0.634505 0.390336 0.022 Uiso 1 1 calc R U . . .
H1B H 0.393047 0.743997 0.390104 0.022 Uiso 1 1 calc R U . . .
C44 C 0.3803(2) 0.5654(3) 0.5000(3) 0.0135(9) Uani 1 1 d . . . . .
H44A H 0.434637 0.520355 0.496849 0.016 Uiso 1 1 calc R U . . .
H44B H 0.331742 0.529428 0.477565 0.016 Uiso 1 1 calc R U . . .
C7 C 0.3230(3) 0.5231(4) 0.3435(2) 0.0213(10) Uani 1 1 d . . . . .
H7 H 0.381397 0.501448 0.331927 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4210(3) 1.0261(3) 0.43508(19) 0.0150(9) Uani 1 1 d . . . . .
O4 O 0.2479(2) 0.3648(3) 0.54852(16) 0.0224(7) Uani 1 1 d . . . . .
H4 H 0.242764 0.300688 0.537424 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4799(3) 1.0720(4) 0.3939(2) 0.0228(10) Uani 1 1 d . . . . .
H18 H 0.539142 1.089072 0.405911 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2495(4) 0.4657(4) 0.3220(2) 0.0237(10) Uani 1 1 d . . . . .
C26 C 0.0144(3) 0.7927(4) 0.6005(2) 0.0166(9) Uani 1 1 d . . . . .
C41 C 0.1842(3) 0.1972(4) 0.6270(2) 0.0233(10) Uani 1 1 d . . . . .
H41A H 0.248612 0.199875 0.634937 0.035 Uiso 1 1 calc R U . . .
H41B H 0.173652 0.163970 0.587962 0.035 Uiso 1 1 calc R U . . .
H41C H 0.154660 0.154610 0.658153 0.035 Uiso 1 1 calc R U . . .
C37 C 0.1466(3) 0.3096(3) 0.6272(2) 0.0158(9) Uani 1 1 d . . . . .
C34 C 0.1886(3) 0.5818(3) 0.55111(19) 0.0144(8) Uani 1 1 d . . . . .
H34A H 0.202891 0.548984 0.511948 0.017 Uiso 1 1 calc R U . . .
H34B H 0.140680 0.635182 0.544323 0.017 Uiso 1 1 calc R U . . .
C5 C 0.1651(3) 0.4987(4) 0.3409(2) 0.0213(10) Uani 1 1 d . . . . .
H5 H 0.114288 0.459617 0.327643 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4640(3) 0.8879(3) 0.58267(19) 0.0163(9) Uani 1 1 d . . . . .
H21A H 0.518043 0.932141 0.589433 0.020 Uiso 1 1 calc R U . . .
H21B H 0.478647 0.812905 0.593643 0.020 Uiso 1 1 calc R U . . .
C8 C 0.0603(3) 0.6194(4) 0.3989(2) 0.0248(11) Uani 1 1 d . . . . .
H8A H 0.015392 0.577281 0.377321 0.037 Uiso 1 1 calc R U . . .
H8B H 0.051107 0.695936 0.390798 0.037 Uiso 1 1 calc R U . . .
H8C H 0.054604 0.606157 0.441897 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4896(3) 0.7076(3) 0.49029(19) 0.0169(10) Uani 1 1 d . . . . .
H10A H 0.533869 0.668484 0.465675 0.020 Uiso 1 1 calc R U . . .
H10B H 0.500028 0.688254 0.532627 0.020 Uiso 1 1 calc R U . . .
C3 C 0.2274(3) 0.6458(4) 0.3977(2) 0.0163(9) Uani 1 1 d . . . . .
C12 C 0.4482(3) 1.0069(3) 0.4988(2) 0.0157(9) Uani 1 1 d . . . . .
H12A H 0.511135 1.029728 0.504056 0.019 Uiso 1 1 calc R U . . .
H12B H 0.410724 1.052116 0.525259 0.019 Uiso 1 1 calc R U . . .
C17 C 0.4531(3) 1.0930(4) 0.3355(2) 0.0264(11) Uani 1 1 d . . . . .
C42 C -0.0256(3) 0.4745(4) 0.7145(2) 0.0259(11) Uani 1 1 d . . . . .
H42A H -0.050338 0.409635 0.732984 0.039 Uiso 1 1 calc R U . . .
H42B H -0.073493 0.513813 0.694104 0.039 Uiso 1 1 calc R U . . .
H42C H 0.000790 0.520241 0.745471 0.039 Uiso 1 1 calc R U . . .
O5 O 0.2334(2) 0.1888(3) 0.48196(17) 0.0279(9) Uani 1 1 d . . . . .
H5A H 0.239426 0.122463 0.476735 0.042 Uiso 1 1 calc R U . . .
C31 C -0.0304(4) 0.8165(4) 0.7691(3) 0.0340(13) Uani 1 1 d . . . . .
H31A H -0.021834 0.744017 0.785180 0.051 Uiso 1 1 calc R U . . .
H31B H -0.094522 0.830942 0.764832 0.051 Uiso 1 1 calc R U . . .
H31C H -0.003980 0.869024 0.796540 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3062(3) 1.0184(4) 0.3586(2) 0.0218(10) Uani 1 1 d . . . . .
C27 C -0.0264(3) 0.7884(4) 0.6566(2) 0.0206(10) Uani 1 1 d . . . . .
H27 H -0.084952 0.759161 0.659327 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3663(3) 1.0644(4) 0.3192(2) 0.0246(10) Uani 1 1 d . . . . .
H16 H 0.347531 1.077157 0.279271 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2131(3) 0.9873(5) 0.3405(2) 0.0307(12) Uani 1 1 d . . . . .
H19A H 0.170146 1.037015 0.358687 0.046 Uiso 1 1 calc R U . . .
H19B H 0.200574 0.914119 0.354200 0.046 Uiso 1 1 calc R U . . .
H19C H 0.207710 0.990549 0.296915 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2614(4) 0.3709(5) 0.2802(3) 0.0364(14) Uani 1 1 d . . . . .
H9A H 0.253490 0.394704 0.238772 0.055 Uiso 1 1 calc R U . . .
H9B H 0.216822 0.315731 0.289581 0.055 Uiso 1 1 calc R U . . .
H9C H 0.321558 0.340997 0.285165 0.055 Uiso 1 1 calc R U . . .
C45 C 0.2431(5) 0.2430(5) 0.4262(3) 0.0459(15) Uani 1 1 d . . . . .
H45A H 0.199582 0.214607 0.397547 0.069 Uiso 1 1 calc R U . . .
H45B H 0.303783 0.231705 0.410839 0.069 Uiso 1 1 calc R U . . .
H45C H 0.232733 0.320024 0.431895 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1423(3) 0.8781(3) 0.6480(2) 0.0178(9) Uani 1 1 d . . . . .
C14 C 0.3331(3) 1.0030(3) 0.41844(19) 0.0150(9) Uani 1 1 d . . . . .
C20 C 0.5148(5) 1.1458(6) 0.2911(3) 0.0460(19) Uani 1 1 d . . . . .
H20A H 0.509896 1.109417 0.252434 0.069 Uiso 1 1 calc R U . . .
H20B H 0.576587 1.140923 0.305552 0.069 Uiso 1 1 calc R U . . .
H20C H 0.498204 1.221457 0.286537 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 Ho1 2.138(3) . ?
O1 C3 1.325(6) . ?
O3 Ho1 2.171(3) . ?
O3 C25 1.326(5) . ?
N1 Ho1 2.660(3) . ?
N1 C1 1.508(6) . ?
N1 C44 1.500(5) . ?
N1 C10 1.482(5) . ?
N3 Ho1 2.617(3) . ?
N3 C23 1.504(6) . ?
N3 C22 1.487(5) . ?
N3 C32 1.493(5) . ?
Ho1 N4 2.636(4) . ?
Ho1 N2 2.646(3) . ?
Ho1 O2 2.202(3) . ?
C25 C26 1.412(6) . ?
C25 C24 1.417(6) . ?
N4 C33 1.484(6) . ?
N4 C43 1.499(5) . ?
N4 C34 1.501(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.525(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.509(7) . ?
C35 C40 1.398(6) . ?
C35 C36 1.395(6) . ?
C35 C34 1.520(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.502(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.392(6) . ?
N2 C11 1.485(6) . ?
N2 C21 1.497(5) . ?
N2 C12 1.497(5) . ?
C36 O4 1.373(5) . ?
C36 C37 1.403(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.509(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.512(6) . ?
O2 C14 1.350(5) . ?
C4 C5 1.400(6) . ?
C4 C8 1.500(6) . ?
C4 C3 1.410(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C39 C38 1.401(6) . ?
C39 C42 1.509(6) . ?
C28 C29 1.400(8) . ?
C28 C31 1.513(8) . ?
C28 C27 1.394(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.391(7) . ?
C2 C1 1.515(6) . ?
C2 C7 1.382(6) . ?
C2 C3 1.408(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C26 1.517(6) . ?
C29 H29 0.9500 . ?
C29 C24 1.390(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C6 1.396(7) . ?
C13 C18 1.397(6) . ?
C13 C12 1.503(7) . ?
C13 C14 1.396(6) . ?
O4 H4 0.8400 . ?
C18 H18 0.9500 . ?
C18 C17 1.392(7) . ?
C6 C5 1.392(7) . ?
C6 C9 1.517(7) . ?
C26 C27 1.397(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C37 1.509(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C5 H5 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C17 C16 1.394(7) . ?
C17 C20 1.507(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O5 H5A 0.8400 . ?
O5 C45 1.426(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C15 C16 1.382(7) . ?
C15 C19 1.500(7) . ?
C15 C14 1.412(6) . ?
C27 H27 0.9500 . ?
C16 H16 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C3 O1 Ho1 143.7(3) . . ?
C25 O3 Ho1 140.3(3) . . ?
C1 N1 Ho1 105.8(2) . . ?
C44 N1 Ho1 110.9(2) . . ?
C44 N1 C1 111.7(4) . . ?
C10 N1 Ho1 111.7(2) . . ?
C10 N1 C1 108.2(3) . . ?
C10 N1 C44 108.5(3) . . ?
C23 N3 Ho1 109.1(2) . . ?
C22 N3 Ho1 109.0(2) . . ?
C22 N3 C23 105.8(3) . . ?
C22 N3 C32 109.2(3) . . ?
C32 N3 Ho1 112.1(2) . . ?
C32 N3 C23 111.3(3) . . ?
O1 Ho1 O3 90.31(11) . . ?
O1 Ho1 N1 74.60(11) . . ?
O1 Ho1 N3 156.54(12) . . ?
O1 Ho1 N4 90.52(12) . . ?
O1 Ho1 N2 129.13(11) . . ?
O1 Ho1 O2 94.03(12) . . ?
O3 Ho1 N1 147.58(11) . . ?
O3 Ho1 N3 76.23(11) . . ?
O3 Ho1 N4 83.68(11) . . ?
O3 Ho1 N2 138.33(11) . . ?
O3 Ho1 O2 91.57(11) . . ?
N3 Ho1 N1 106.79(11) . . ?
N3 Ho1 N4 69.22(11) . . ?
N3 Ho1 N2 70.08(11) . . ?
N4 Ho1 N1 68.26(11) . . ?
N4 Ho1 N2 105.79(10) . . ?
N2 Ho1 N1 68.11(10) . . ?
O2 Ho1 N1 117.54(11) . . ?
O2 Ho1 N3 105.30(11) . . ?
O2 Ho1 N4 173.44(11) . . ?
O2 Ho1 N2 74.88(10) . . ?
O3 C25 C26 121.8(4) . . ?
O3 C25 C24 119.6(4) . . ?
C26 C25 C24 118.6(4) . . ?
C33 N4 Ho1 110.0(2) . . ?
C33 N4 C43 109.7(3) . . ?
C33 N4 C34 109.9(3) . . ?
C43 N4 Ho1 110.9(2) . . ?
C43 N4 C34 112.1(3) . . ?
C34 N4 Ho1 104.2(2) . . ?
N4 C33 H33A 109.0 . . ?
N4 C33 H33B 109.0 . . ?
N4 C33 C32 112.9(4) . . ?
H33A C33 H33B 107.8 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
N4 C43 H43A 109.2 . . ?
N4 C43 H43B 109.2 . . ?
N4 C43 C44 112.2(3) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C40 C35 C34 119.3(4) . . ?
C36 C35 C40 118.2(4) . . ?
C36 C35 C34 122.5(4) . . ?
N3 C23 H23A 108.0 . . ?
N3 C23 H23B 108.0 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 N3 117.0(4) . . ?
C24 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C35 C40 H40 118.6 . . ?
C39 C40 C35 122.7(4) . . ?
C39 C40 H40 118.6 . . ?
C11 N2 Ho1 110.5(2) . . ?
C11 N2 C21 109.7(3) . . ?
C11 N2 C12 108.3(3) . . ?
C21 N2 Ho1 107.9(2) . . ?
C21 N2 C12 106.8(3) . . ?
C12 N2 Ho1 113.5(2) . . ?
C35 C36 C37 121.1(4) . . ?
O4 C36 C35 117.4(4) . . ?
O4 C36 C37 121.4(4) . . ?
N3 C22 H22A 109.0 . . ?
N3 C22 H22B 109.0 . . ?
N3 C22 C21 113.0(4) . . ?
H22A C22 H22B 107.8 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C10 112.8(4) . . ?
H11A C11 H11B 107.8 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C14 O2 Ho1 125.1(3) . . ?
C5 C4 C8 121.4(4) . . ?
C5 C4 C3 118.7(4) . . ?
C3 C4 C8 119.9(4) . . ?
N3 C32 C33 113.3(3) . . ?
N3 C32 H32A 108.9 . . ?
N3 C32 H32B 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C40 C39 C38 117.2(4) . . ?
C40 C39 C42 121.1(4) . . ?
C38 C39 C42 121.7(4) . . ?
C29 C28 C31 120.8(5) . . ?
C27 C28 C29 117.2(5) . . ?
C27 C28 C31 122.0(5) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 C39 122.3(4) . . ?
C37 C38 H38 118.8 . . ?
C7 C2 C1 121.3(4) . . ?
C7 C2 C3 120.2(4) . . ?
C3 C2 C1 118.5(4) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
C28 C29 H29 119.2 . . ?
C24 C29 C28 121.6(5) . . ?
C24 C29 H29 119.2 . . ?
N1 C1 C2 114.4(4) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
N1 C44 C43 111.3(3) . . ?
N1 C44 H44A 109.4 . . ?
N1 C44 H44B 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C2 C7 H7 119.0 . . ?
C2 C7 C6 122.0(4) . . ?
C6 C7 H7 119.0 . . ?
C18 C13 C12 121.4(4) . . ?
C14 C13 C18 120.1(4) . . ?
C14 C13 C12 118.4(4) . . ?
C36 O4 H4 109.5 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C7 C6 C9 121.2(5) . . ?
C5 C6 C7 117.2(4) . . ?
C5 C6 C9 121.6(5) . . ?
C25 C26 C30 120.3(4) . . ?
C27 C26 C25 118.9(4) . . ?
C27 C26 C30 120.7(4) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
C36 C37 C41 120.6(4) . . ?
C38 C37 C36 118.5(4) . . ?
C38 C37 C41 120.9(4) . . ?
N4 C34 C35 116.8(3) . . ?
N4 C34 H34A 108.1 . . ?
N4 C34 H34B 108.1 . . ?
C35 C34 H34A 108.1 . . ?
C35 C34 H34B 108.1 . . ?
H34A C34 H34B 107.3 . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.8(4) . . ?
C6 C5 H5 118.6 . . ?
N2 C21 C22 112.1(3) . . ?
N2 C21 H21A 109.2 . . ?
N2 C21 H21B 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C10 C11 112.4(3) . . ?
N1 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
O1 C3 C4 120.1(4) . . ?
O1 C3 C2 120.8(4) . . ?
C2 C3 C4 119.0(4) . . ?
N2 C12 C13 113.5(3) . . ?
N2 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 C20 121.6(5) . . ?
C16 C17 C20 120.7(5) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 O5 H5A 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C15 C19 122.6(4) . . ?
C16 C15 C14 118.4(5) . . ?
C14 C15 C19 119.0(4) . . ?
C28 C27 C26 123.2(5) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C17 C16 H16 118.5 . . ?
C15 C16 C17 123.0(4) . . ?
C15 C16 H16 118.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C25 C24 C23 118.5(4) . . ?
C29 C24 C25 120.5(4) . . ?
C29 C24 C23 121.1(4) . . ?
O2 C14 C13 120.0(4) . . ?
O2 C14 C15 120.4(4) . . ?
C13 C14 C15 119.5(4) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C25 C26 C30 2.5(6) . . . . ?
O3 C25 C26 C27 178.8(4) . . . . ?
O3 C25 C24 C23 3.0(6) . . . . ?
O3 C25 C24 C29 -177.2(4) . . . . ?
N3 C23 C24 C25 -60.8(5) . . . . ?
N3 C23 C24 C29 119.3(5) . . . . ?
N3 C22 C21 N2 63.2(5) . . . . ?
Ho1 O1 C3 C4 143.6(4) . . . . ?
Ho1 O1 C3 C2 -33.1(8) . . . . ?
Ho1 O3 C25 C26 -135.6(4) . . . . ?
Ho1 O3 C25 C24 43.1(6) . . . . ?
Ho1 N1 C1 C2 -74.4(4) . . . . ?
Ho1 N1 C44 C43 -42.8(4) . . . . ?
Ho1 N1 C10 C11 -39.1(4) . . . . ?
Ho1 N3 C23 C24 67.2(4) . . . . ?
Ho1 N3 C22 C21 -43.8(4) . . . . ?
Ho1 N3 C32 C33 -36.0(4) . . . . ?
Ho1 N4 C33 C32 -44.3(4) . . . . ?
Ho1 N4 C43 C44 -44.7(4) . . . . ?
Ho1 N4 C34 C35 -163.0(3) . . . . ?
Ho1 N2 C11 C10 -45.2(4) . . . . ?
Ho1 N2 C21 C22 -44.9(4) . . . . ?
Ho1 N2 C12 C13 -58.2(4) . . . . ?
Ho1 O2 C14 C13 -69.8(5) . . . . ?
Ho1 O2 C14 C15 113.5(4) . . . . ?
C25 C26 C27 C28 -1.6(7) . . . . ?
N4 C33 C32 N3 56.0(5) . . . . ?
N4 C43 C44 N1 60.5(4) . . . . ?
C33 N4 C43 C44 -166.4(3) . . . . ?
C33 N4 C34 C35 -45.1(5) . . . . ?
C43 N4 C33 C32 77.9(4) . . . . ?
C43 N4 C34 C35 77.1(5) . . . . ?
C35 C40 C39 C38 -0.5(6) . . . . ?
C35 C40 C39 C42 177.3(4) . . . . ?
C35 C36 C37 C38 2.7(6) . . . . ?
C35 C36 C37 C41 -175.5(4) . . . . ?
C23 N3 C22 C21 -161.0(3) . . . . ?
C23 N3 C32 C33 86.5(4) . . . . ?
C40 C35 C36 O4 178.8(4) . . . . ?
C40 C35 C36 C37 -2.4(6) . . . . ?
C40 C35 C34 N4 94.3(5) . . . . ?
C40 C39 C38 C37 0.8(6) . . . . ?
N2 C11 C10 N1 58.6(5) . . . . ?
C36 C35 C40 C39 1.3(6) . . . . ?
C36 C35 C34 N4 -87.9(5) . . . . ?
C22 N3 C23 C24 -175.6(4) . . . . ?
C22 N3 C32 C33 -157.0(4) . . . . ?
C11 N2 C21 C22 -165.3(3) . . . . ?
C11 N2 C12 C13 64.9(4) . . . . ?
C32 N3 C23 C24 -57.1(5) . . . . ?
C32 N3 C22 C21 79.1(4) . . . . ?
C39 C38 C37 C36 -1.9(7) . . . . ?
C39 C38 C37 C41 176.3(4) . . . . ?
C28 C29 C24 C25 -1.9(7) . . . . ?
C28 C29 C24 C23 178.0(4) . . . . ?
C2 C7 C6 C5 -1.2(7) . . . . ?
C2 C7 C6 C9 179.2(5) . . . . ?
C30 C26 C27 C28 174.7(4) . . . . ?
C29 C28 C27 C26 1.2(7) . . . . ?
C1 N1 C44 C43 -160.5(3) . . . . ?
C1 N1 C10 C11 77.0(4) . . . . ?
C1 C2 C7 C6 178.0(4) . . . . ?
C1 C2 C3 O1 1.1(7) . . . . ?
C1 C2 C3 C4 -175.7(4) . . . . ?
C44 N1 C1 C2 46.4(5) . . . . ?
C44 N1 C10 C11 -161.7(4) . . . . ?
C7 C2 C1 N1 -122.0(5) . . . . ?
C7 C2 C3 O1 -179.4(4) . . . . ?
C7 C2 C3 C4 3.9(7) . . . . ?
C7 C6 C5 C4 1.6(7) . . . . ?
C13 C18 C17 C16 -1.5(7) . . . . ?
C13 C18 C17 C20 177.9(5) . . . . ?
O4 C36 C37 C38 -178.6(4) . . . . ?
O4 C36 C37 C41 3.2(6) . . . . ?
C18 C13 C12 N2 -123.0(4) . . . . ?
C18 C13 C14 O2 -171.8(4) . . . . ?
C18 C13 C14 C15 4.9(6) . . . . ?
C18 C17 C16 C15 1.1(8) . . . . ?
C26 C25 C24 C23 -178.3(4) . . . . ?
C26 C25 C24 C29 1.5(6) . . . . ?
C34 N4 C33 C32 -158.5(4) . . . . ?
C34 N4 C43 C44 71.2(4) . . . . ?
C34 C35 C40 C39 179.2(4) . . . . ?
C34 C35 C36 O4 1.0(6) . . . . ?
C34 C35 C36 C37 179.8(4) . . . . ?
C5 C4 C3 O1 179.8(4) . . . . ?
C5 C4 C3 C2 -3.4(7) . . . . ?
C21 N2 C11 C10 73.7(4) . . . . ?
C21 N2 C12 C13 -177.0(3) . . . . ?
C8 C4 C5 C6 -178.9(5) . . . . ?
C8 C4 C3 O1 -0.6(7) . . . . ?
C8 C4 C3 C2 176.2(4) . . . . ?
C10 N1 C1 C2 165.7(4) . . . . ?
C10 N1 C44 C43 80.3(4) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C3 C2 C1 N1 57.5(6) . . . . ?
C3 C2 C7 C6 -1.6(7) . . . . ?
C12 N2 C11 C10 -170.1(3) . . . . ?
C12 N2 C21 C22 77.5(4) . . . . ?
C12 C13 C18 C17 -177.7(4) . . . . ?
C12 C13 C14 O2 4.4(6) . . . . ?
C12 C13 C14 C15 -178.9(4) . . . . ?
C42 C39 C38 C37 -177.0(4) . . . . ?
C31 C28 C29 C24 -180.0(5) . . . . ?
C31 C28 C27 C26 -178.3(5) . . . . ?
C27 C28 C29 C24 0.5(7) . . . . ?
C16 C15 C14 O2 171.6(4) . . . . ?
C16 C15 C14 C13 -5.2(6) . . . . ?
C19 C15 C16 C17 -179.6(5) . . . . ?
C19 C15 C14 O2 -6.7(6) . . . . ?
C19 C15 C14 C13 176.5(4) . . . . ?
C9 C6 C5 C4 -178.7(5) . . . . ?
C24 C25 C26 C30 -176.1(4) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C14 C13 C18 C17 -1.6(7) . . . . ?
C14 C13 C12 N2 60.9(5) . . . . ?
C14 C15 C16 C17 2.2(7) . . . . ?
C20 C17 C16 C15 -178.2(5) . . . . ?

_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_rf2290_0m_c
_database_code_depnum_ccdc_archive 'CCDC 2489785'
loop_
_audit_author_name
_audit_author_address
'Roland C Fischer'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2025-09-19 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-09-18
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H45 Cl4 Ho N4 O4, 2[H2O]'
_chemical_formula_sum            'C40 H49 Cl4 Ho N4 O6'
_chemical_formula_weight         988.56
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1871(6)
_cell_length_b                   18.6904(8)
_cell_length_c                   17.0530(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.217(2)
_cell_angle_gamma                90
_cell_volume                     4107.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.8255.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            81536
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.036
_diffrn_reflns_theta_min         2.088
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_source_current           0.89
_diffrn_source_power             0.0445
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8019
_reflns_number_total             9945
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.742
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.041
_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)+(0.0149P)²+5.1612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0590
_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, All O(H) groups, All O(H,H) groups
2. Others
 Sof(O6)=Sof(H6A)=Sof(H6B)=1-FVAR(1)
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(1)
 Sof(O9)=Sof(H9C)=Sof(H9D)=1-FVAR(2)
 Sof(O7)=Sof(H7A)=Sof(H7B)=FVAR(2)
3.a Free rotating group:
 O6(H6A,H6B), O9(H9C,H9D), O5(H5A,H5B), O7(H7A,H7B)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C19(H19A,H19B), C20(H20A,H20B), C29(H29A,H29B),
 C39(H39A,H39B), C30(H30A,H30B), C1(H1A,H1B), C40(H40A,H40B), C11(H11A,H11B),
 C21(H21A,H21B), C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C15(H15), C17(H17), C25(H25), C27(H27), C35(H35), C37(H37)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C)
3.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.49689(2) 0.33110(2) 0.17157(2) 0.01068(4) Uani 1 1 d . . . . .
C9 C 0.6525(2) 0.31957(15) 0.03724(17) 0.0160(6) Uani 1 1 d . . . . .
H9A H 0.607053 0.349207 -0.003882 0.019 Uiso 1 1 calc R U . . .
H9B H 0.701215 0.293465 0.010619 0.019 Uiso 1 1 calc R U . . .
N1 N 0.58726(18) 0.26657(12) 0.07001(14) 0.0126(5) Uani 1 1 d . . . . .
O1 O 0.37461(15) 0.26334(10) 0.10069(11) 0.0159(4) Uani 1 1 d . . . . .
Cl1 Cl 0.35314(6) -0.01728(4) -0.05557(5) 0.02860(19) Uani 1 1 d . . . . .
Cl2 Cl 0.53881(6) 0.72146(4) 0.21207(5) 0.02293(17) Uani 1 1 d . . . . .
C10 C 0.7136(2) 0.36792(15) 0.10073(17) 0.0147(6) Uani 1 1 d . . . . .
H10A H 0.760115 0.338302 0.141221 0.018 Uiso 1 1 calc R U . . .
H10B H 0.757628 0.399809 0.075655 0.018 Uiso 1 1 calc R U . . .
N2 N 0.64718(18) 0.41250(12) 0.14186(14) 0.0135(5) Uani 1 1 d . . . . .
O2 O 0.41663(15) 0.42710(11) 0.11463(12) 0.0186(5) Uani 1 1 d . . . . .
Cl3 Cl 0.43158(7) 0.40646(5) 0.60149(5) 0.02836(19) Uani 1 1 d . . . . .
C19 C 0.7117(2) 0.44088(16) 0.21759(17) 0.0154(6) Uani 1 1 d . . . . .
H19A H 0.675939 0.482221 0.235953 0.018 Uiso 1 1 calc R U . . .
H19B H 0.778784 0.457922 0.207332 0.018 Uiso 1 1 calc R U . . .
N3 N 0.63353(17) 0.35603(12) 0.30065(13) 0.0118(5) Uani 1 1 d . . . . .
O3 O 0.41251(14) 0.33381(11) 0.26503(11) 0.0158(4) Uani 1 1 d . . . . .
Cl4 Cl 0.45121(8) -0.09611(5) 0.20934(6) 0.0407(2) Uani 1 1 d . . . . .
C20 C 0.7317(2) 0.38482(16) 0.28266(17) 0.0159(6) Uani 1 1 d . . . . .
H20A H 0.771712 0.345015 0.265738 0.019 Uiso 1 1 calc R U . . .
H20B H 0.774166 0.405945 0.332072 0.019 Uiso 1 1 calc R U . . .
O4 O 0.5841(2) 0.14301(13) 0.42894(14) 0.0321(6) Uani 1 1 d . . . . .
H4 H 0.642826 0.136463 0.458650 0.048 Uiso 1 1 calc R U . . .
N4 N 0.57905(18) 0.21189(13) 0.23448(14) 0.0134(5) Uani 1 1 d . . . . .
C29 C 0.6576(2) 0.29018(15) 0.34986(16) 0.0145(6) Uani 1 1 d . . . . .
H29A H 0.600027 0.279947 0.377235 0.017 Uiso 1 1 calc R U . . .
H29B H 0.721396 0.297816 0.391502 0.017 Uiso 1 1 calc R U . . .
C39 C 0.6070(2) 0.16580(15) 0.17113(16) 0.0148(6) Uani 1 1 d . . . . .
H39A H 0.544004 0.140842 0.142033 0.018 Uiso 1 1 calc R U . . .
H39B H 0.657165 0.128987 0.196842 0.018 Uiso 1 1 calc R U . . .
C30 C 0.6729(2) 0.22645(16) 0.29774(17) 0.0153(6) Uani 1 1 d . . . . .
H30A H 0.732302 0.236072 0.272211 0.018 Uiso 1 1 calc R U . . .
H30B H 0.689740 0.183534 0.332053 0.018 Uiso 1 1 calc R U . . .
C1 C 0.5102(2) 0.23897(16) -0.00161(17) 0.0164(6) Uani 1 1 d . . . . .
H1A H 0.469393 0.280116 -0.027908 0.020 Uiso 1 1 calc R U . . .
H1B H 0.549329 0.219277 -0.040265 0.020 Uiso 1 1 calc R U . . .
C40 C 0.6544(2) 0.20788(15) 0.11108(17) 0.0158(6) Uani 1 1 d . . . . .
H40A H 0.721164 0.228590 0.139502 0.019 Uiso 1 1 calc R U . . .
H40B H 0.669398 0.174409 0.069997 0.019 Uiso 1 1 calc R U . . .
C3 C 0.3678(2) 0.19936(16) 0.06477(16) 0.0134(6) Uani 1 1 d . . . . .
C2 C 0.4359(2) 0.18292(15) 0.01383(17) 0.0138(6) Uani 1 1 d . . . . .
C5 C 0.2926(2) 0.08173(16) 0.04165(18) 0.0195(7) Uani 1 1 d . . . . .
H5 H 0.244763 0.046399 0.051025 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2943(2) 0.14819(16) 0.07785(17) 0.0175(6) Uani 1 1 d . . . . .
C7 C 0.4311(2) 0.11599(16) -0.02283(17) 0.0163(6) Uani 1 1 d . . . . .
H7 H 0.476328 0.104673 -0.057625 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3602(2) 0.06651(16) -0.00812(18) 0.0183(6) Uani 1 1 d . . . . .
C8 C 0.2195(2) 0.16667(19) 0.1303(2) 0.0288(8) Uani 1 1 d . . . . .
H8A H 0.171658 0.203900 0.104242 0.043 Uiso 1 1 calc R U . . .
H8B H 0.258044 0.184209 0.182241 0.043 Uiso 1 1 calc R U . . .
H8C H 0.179953 0.123922 0.138520 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6062(2) 0.47436(15) 0.08831(18) 0.0170(6) Uani 1 1 d . . . . .
H11A H 0.665321 0.502565 0.077546 0.020 Uiso 1 1 calc R U . . .
H11B H 0.566816 0.455744 0.036385 0.020 Uiso 1 1 calc R U . . .
C12 C 0.5372(2) 0.52240(15) 0.12408(17) 0.0147(6) Uani 1 1 d . . . . .
C13 C 0.4432(2) 0.49426(15) 0.13771(17) 0.0141(6) Uani 1 1 d . . . . .
C14 C 0.3803(2) 0.53671(16) 0.17630(18) 0.0177(6) Uani 1 1 d . . . . .
C15 C 0.4108(2) 0.60607(16) 0.19766(17) 0.0180(7) Uani 1 1 d . . . . .
H15 H 0.368455 0.635230 0.223212 0.022 Uiso 1 1 calc R U . . .
C16 C 0.5023(2) 0.63375(15) 0.18241(17) 0.0165(6) Uani 1 1 d . . . . .
C17 C 0.5660(2) 0.59221(16) 0.14622(17) 0.0161(6) Uani 1 1 d . . . . .
H17 H 0.629044 0.611261 0.136564 0.019 Uiso 1 1 calc R U . . .
C18 C 0.2837(2) 0.50553(18) 0.1972(2) 0.0279(8) Uani 1 1 d . . . . .
H18A H 0.237214 0.488284 0.148222 0.042 Uiso 1 1 calc R U . . .
H18B H 0.248406 0.542464 0.222227 0.042 Uiso 1 1 calc R U . . .
H18C H 0.302931 0.465603 0.234620 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5863(2) 0.41342(15) 0.34358(17) 0.0151(6) Uani 1 1 d . . . . .
H21A H 0.557974 0.451183 0.304327 0.018 Uiso 1 1 calc R U . . .
H21B H 0.642199 0.435345 0.384500 0.018 Uiso 1 1 calc R U . . .
C22 C 0.5013(2) 0.38904(15) 0.38430(17) 0.0133(6) Uani 1 1 d . . . . .
C23 C 0.4172(2) 0.35028(15) 0.34112(17) 0.0142(6) Uani 1 1 d . . . . .
C24 C 0.3375(2) 0.32765(17) 0.37932(17) 0.0182(6) Uani 1 1 d . . . . .
C25 C 0.3424(2) 0.34703(16) 0.45869(18) 0.0214(7) Uani 1 1 d . . . . .
H25 H 0.288317 0.333333 0.484627 0.026 Uiso 1 1 calc R U . . .
C26 C 0.4257(2) 0.38620(17) 0.50005(17) 0.0201(7) Uani 1 1 d . . . . .
C27 C 0.5050(2) 0.40713(16) 0.46413(17) 0.0166(6) Uani 1 1 d . . . . .
H27 H 0.561898 0.433734 0.493553 0.020 Uiso 1 1 calc R U . . .
C28 C 0.2515(2) 0.28130(18) 0.3340(2) 0.0259(8) Uani 1 1 d . . . . .
H28A H 0.223142 0.302815 0.281510 0.039 Uiso 1 1 calc R U . . .
H28B H 0.196512 0.277277 0.364435 0.039 Uiso 1 1 calc R U . . .
H28C H 0.278795 0.233604 0.326440 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4951(2) 0.17693(16) 0.26828(18) 0.0171(6) Uani 1 1 d . . . . .
H31A H 0.430390 0.177465 0.226372 0.021 Uiso 1 1 calc R U . . .
H31B H 0.482701 0.206590 0.313443 0.021 Uiso 1 1 calc R U . . .
C32 C 0.5147(2) 0.10084(16) 0.29793(18) 0.0176(6) Uani 1 1 d . . . . .
C33 C 0.5595(2) 0.08602(17) 0.37805(19) 0.0216(7) Uani 1 1 d . . . . .
C34 C 0.5740(3) 0.01555(17) 0.40619(19) 0.0238(7) Uani 1 1 d . . . . .
C35 C 0.5401(3) -0.03988(18) 0.3531(2) 0.0259(8) Uani 1 1 d . . . . .
H35 H 0.548343 -0.088084 0.370994 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4942(3) -0.02510(17) 0.2743(2) 0.0233(7) Uani 1 1 d . . . . .
C37 C 0.4806(2) 0.04407(16) 0.24626(19) 0.0198(7) Uani 1 1 d . . . . .
H37 H 0.448198 0.052994 0.191896 0.024 Uiso 1 1 calc R U . . .
C38 C 0.6235(3) -0.00044(19) 0.49249(19) 0.0314(8) Uani 1 1 d . . . . .
H38A H 0.609891 -0.050327 0.504609 0.047 Uiso 1 1 calc R U . . .
H38B H 0.594325 0.031325 0.527743 0.047 Uiso 1 1 calc R U . . .
H38C H 0.698595 0.007307 0.501177 0.047 Uiso 1 1 calc R U . . .
O6 O 0.7136(7) 0.1416(5) 0.5753(6) 0.069(4) Uani 0.392(6) 1 d G . P A 2
H6A H 0.667548 0.172015 0.584560 0.104 Uiso 0.392(6) 1 d G U P A 2
H6B H 0.695111 0.132500 0.524283 0.104 Uiso 0.392(6) 1 d G U P A 2
O9 O 0.5179(14) -0.2188(9) 0.4228(11) 0.113(5) Uani 0.378(8) 1 d G . P B 2
H9C H 0.466715 -0.189186 0.407344 0.169 Uiso 0.378(8) 1 d G U P B 2
H9D H 0.489698 -0.255955 0.440259 0.169 Uiso 0.378(8) 1 d G U P B 2
O5 O 0.7714(3) 0.1387(2) 0.4988(2) 0.0325(13) Uani 0.608(6) 1 d G . P A 1
H5A H 0.781837 0.174321 0.532352 0.049 Uiso 0.608(6) 1 d G U P A 1
H5B H 0.795978 0.101659 0.527549 0.049 Uiso 0.608(6) 1 d G U P A 1
O7 O 0.5753(3) -0.1816(2) 0.4811(3) 0.0377(16) Uani 0.622(8) 1 d G . P B 1
H7A H 0.537820 -0.172583 0.516254 0.057 Uiso 0.622(8) 1 d G U P B 1
H7B H 0.537846 -0.204084 0.440462 0.057 Uiso 0.622(8) 1 d G U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 N1 2.598(2) . ?
Ho1 O1 2.2001(19) . ?
Ho1 N2 2.631(2) . ?
Ho1 O2 2.202(2) . ?
Ho1 N3 2.575(2) . ?
Ho1 O3 2.1288(18) . ?
Ho1 N4 2.607(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 N1 1.496(3) . ?
C9 C10 1.506(4) . ?
N1 C1 1.505(4) . ?
N1 C40 1.488(4) . ?
O1 C3 1.338(3) . ?
Cl1 C6 1.756(3) . ?
Cl2 C16 1.753(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N2 1.488(3) . ?
N2 C19 1.486(4) . ?
N2 C11 1.501(4) . ?
O2 C13 1.340(3) . ?
Cl3 C26 1.756(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.508(4) . ?
N3 C20 1.492(3) . ?
N3 C29 1.485(4) . ?
N3 C21 1.506(3) . ?
O3 C23 1.322(3) . ?
Cl4 C36 1.745(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O4 H4 0.8400 . ?
O4 C33 1.369(4) . ?
N4 C39 1.488(3) . ?
N4 C30 1.485(4) . ?
N4 C31 1.502(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.526(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.496(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C3 C2 1.409(4) . ?
C3 C4 1.412(4) . ?
C2 C7 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(4) . ?
C5 C6 1.384(4) . ?
C4 C8 1.506(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.375(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.497(4) . ?
C12 C13 1.410(4) . ?
C12 C17 1.389(4) . ?
C13 C14 1.408(4) . ?
C14 C15 1.383(4) . ?
C14 C18 1.509(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C16 C17 1.382(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.509(4) . ?
C22 C23 1.397(4) . ?
C22 C27 1.394(4) . ?
C23 C24 1.414(4) . ?
C24 C25 1.389(4) . ?
C24 C28 1.504(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C26 C27 1.376(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.513(4) . ?
C32 C33 1.397(4) . ?
C32 C37 1.392(4) . ?
C33 C34 1.401(4) . ?
C34 C35 1.386(5) . ?
C34 C38 1.508(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(5) . ?
C36 C37 1.377(4) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O6 H6A 0.8696 . ?
O6 H6B 0.8701 . ?
O9 H9C 0.8700 . ?
O9 H9D 0.8699 . ?
O5 H5A 0.8697 . ?
O5 H5B 0.8700 . ?
O7 H7A 0.8699 . ?
O7 H7B 0.8699 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ho1 N2 70.71(7) . . ?
N1 Ho1 N4 70.62(7) . . ?
O1 Ho1 N1 75.69(7) . . ?
O1 Ho1 N2 136.17(7) . . ?
O1 Ho1 O2 89.93(7) . . ?
O1 Ho1 N3 150.78(7) . . ?
O1 Ho1 N4 85.79(7) . . ?
O2 Ho1 N1 109.26(7) . . ?
O2 Ho1 N2 75.84(7) . . ?
O2 Ho1 N3 114.44(7) . . ?
O2 Ho1 N4 175.60(7) . . ?
N3 Ho1 N1 108.49(7) . . ?
N3 Ho1 N2 68.94(7) . . ?
N3 Ho1 N4 69.40(7) . . ?
O3 Ho1 N1 153.69(8) . . ?
O3 Ho1 O1 89.23(7) . . ?
O3 Ho1 N2 131.66(7) . . ?
O3 Ho1 O2 91.84(8) . . ?
O3 Ho1 N3 74.80(7) . . ?
O3 Ho1 N4 87.12(7) . . ?
N4 Ho1 N2 108.00(7) . . ?
H9A C9 H9B 107.8 . . ?
N1 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
N1 C9 C10 113.0(2) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 N1 Ho1 108.84(16) . . ?
C9 N1 C1 105.5(2) . . ?
C1 N1 Ho1 111.96(16) . . ?
C40 N1 Ho1 109.85(16) . . ?
C40 N1 C9 109.4(2) . . ?
C40 N1 C1 111.2(2) . . ?
C3 O1 Ho1 137.43(18) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C10 C9 113.3(2) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C10 N2 Ho1 108.03(16) . . ?
C10 N2 C11 108.5(2) . . ?
C19 N2 Ho1 110.80(16) . . ?
C19 N2 C10 108.9(2) . . ?
C19 N2 C11 108.7(2) . . ?
C11 N2 Ho1 111.93(16) . . ?
C13 O2 Ho1 124.22(17) . . ?
N2 C19 H19A 109.3 . . ?
N2 C19 H19B 109.3 . . ?
N2 C19 C20 111.7(2) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C20 N3 Ho1 111.71(16) . . ?
C20 N3 C21 108.0(2) . . ?
C29 N3 Ho1 111.11(16) . . ?
C29 N3 C20 108.9(2) . . ?
C29 N3 C21 112.1(2) . . ?
C21 N3 Ho1 104.96(16) . . ?
C23 O3 Ho1 144.75(18) . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
N3 C20 C19 112.2(2) . . ?
N3 C20 H20A 109.2 . . ?
N3 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C33 O4 H4 109.5 . . ?
C39 N4 Ho1 109.96(16) . . ?
C39 N4 C31 110.1(2) . . ?
C30 N4 Ho1 110.62(17) . . ?
C30 N4 C39 109.7(2) . . ?
C30 N4 C31 111.7(2) . . ?
C31 N4 Ho1 104.70(16) . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 C30 110.9(2) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
N4 C39 H39A 109.0 . . ?
N4 C39 H39B 109.0 . . ?
N4 C39 C40 112.9(2) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
N4 C30 C29 111.9(2) . . ?
N4 C30 H30A 109.2 . . ?
N4 C30 H30B 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N1 C1 H1A 108.1 . . ?
N1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 N1 116.9(2) . . ?
C2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
N1 C40 C39 114.1(2) . . ?
N1 C40 H40A 108.7 . . ?
N1 C40 H40B 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
O1 C3 C2 119.2(2) . . ?
O1 C3 C4 121.0(2) . . ?
C2 C3 C4 119.8(3) . . ?
C3 C2 C1 118.9(2) . . ?
C7 C2 C1 121.2(3) . . ?
C7 C2 C3 119.9(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C3 C4 C8 119.8(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C8 121.3(3) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.3(3) . . ?
C6 C7 H7 120.3 . . ?
C5 C6 Cl1 119.2(2) . . ?
C7 C6 Cl1 119.2(2) . . ?
C7 C6 C5 121.6(3) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 N2 112.7(2) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C13 C12 C11 118.3(3) . . ?
C17 C12 C11 121.3(3) . . ?
C17 C12 C13 120.3(3) . . ?
O2 C13 C12 119.0(2) . . ?
O2 C13 C14 121.4(3) . . ?
C14 C13 C12 119.5(3) . . ?
C13 C14 C18 120.2(3) . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 C18 120.9(3) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 Cl2 119.5(2) . . ?
C17 C16 Cl2 119.9(2) . . ?
C17 C16 C15 120.6(3) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 C12 119.5(3) . . ?
C16 C17 H17 120.3 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C21 H21A 108.4 . . ?
N3 C21 H21B 108.4 . . ?
N3 C21 C22 115.6(2) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C23 C22 C21 119.9(2) . . ?
C27 C22 C21 120.0(3) . . ?
C27 C22 C23 120.0(3) . . ?
O3 C23 C22 120.4(2) . . ?
O3 C23 C24 119.8(3) . . ?
C22 C23 C24 119.8(3) . . ?
C23 C24 C28 119.3(3) . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 C28 121.7(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 Cl3 118.7(2) . . ?
C27 C26 Cl3 119.9(2) . . ?
C27 C26 C25 121.3(3) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 C22 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C31 H31A 108.1 . . ?
N4 C31 H31B 108.1 . . ?
N4 C31 C32 116.7(2) . . ?
H31A C31 H31B 107.3 . . ?
C32 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
C33 C32 C31 121.4(3) . . ?
C37 C32 C31 119.7(3) . . ?
C37 C32 C33 118.8(3) . . ?
O4 C33 C32 117.4(3) . . ?
O4 C33 C34 121.2(3) . . ?
C32 C33 C34 121.4(3) . . ?
C33 C34 C38 121.3(3) . . ?
C35 C34 C33 118.5(3) . . ?
C35 C34 C38 120.2(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 Cl4 118.9(2) . . ?
C37 C36 Cl4 119.5(3) . . ?
C37 C36 C35 121.6(3) . . ?
C32 C37 H37 120.2 . . ?
C36 C37 C32 119.7(3) . . ?
C36 C37 H37 120.2 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H6A O6 H6B 104.5 . . ?
H9C O9 H9D 104.5 . . ?
H5A O5 H5B 104.5 . . ?
H7A O7 H7B 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 N1 C1 C2 -63.3(3) . . . . ?
Ho1 N1 C40 C39 40.0(3) . . . . ?
Ho1 O1 C3 C2 -49.6(4) . . . . ?
Ho1 O1 C3 C4 129.8(3) . . . . ?
Ho1 N2 C19 C20 41.2(3) . . . . ?
Ho1 N2 C11 C12 60.4(3) . . . . ?
Ho1 O2 C13 C12 69.5(3) . . . . ?
Ho1 O2 C13 C14 -109.5(3) . . . . ?
Ho1 N3 C20 C19 43.4(3) . . . . ?
Ho1 N3 C29 C30 45.3(2) . . . . ?
Ho1 N3 C21 C22 74.9(2) . . . . ?
Ho1 O3 C23 C22 11.3(5) . . . . ?
Ho1 O3 C23 C24 -167.8(2) . . . . ?
Ho1 N4 C39 C40 40.8(3) . . . . ?
Ho1 N4 C30 C29 41.1(3) . . . . ?
Ho1 N4 C31 C32 171.0(2) . . . . ?
C9 N1 C1 C2 178.5(2) . . . . ?
C9 N1 C40 C39 159.4(2) . . . . ?
C9 C10 N2 Ho1 42.7(3) . . . . ?
C9 C10 N2 C19 163.1(2) . . . . ?
C9 C10 N2 C11 -78.8(3) . . . . ?
N1 C9 C10 N2 -61.5(3) . . . . ?
N1 C1 C2 C3 60.5(4) . . . . ?
N1 C1 C2 C7 -121.3(3) . . . . ?
O1 C3 C2 C1 -3.0(4) . . . . ?
O1 C3 C2 C7 178.8(3) . . . . ?
O1 C3 C4 C5 -177.7(3) . . . . ?
O1 C3 C4 C8 2.5(4) . . . . ?
Cl2 C16 C17 C12 179.0(2) . . . . ?
C10 C9 N1 Ho1 43.4(3) . . . . ?
C10 C9 N1 C1 163.7(2) . . . . ?
C10 C9 N1 C40 -76.7(3) . . . . ?
C10 N2 C19 C20 -77.5(3) . . . . ?
C10 N2 C11 C12 179.5(2) . . . . ?
N2 C19 C20 N3 -58.3(3) . . . . ?
N2 C11 C12 C13 -64.1(3) . . . . ?
N2 C11 C12 C17 113.6(3) . . . . ?
O2 C13 C14 C15 -179.0(3) . . . . ?
O2 C13 C14 C18 3.8(4) . . . . ?
Cl3 C26 C27 C22 178.1(2) . . . . ?
C19 N2 C11 C12 -62.3(3) . . . . ?
N3 C29 C30 N4 -59.7(3) . . . . ?
N3 C21 C22 C23 -52.3(4) . . . . ?
N3 C21 C22 C27 129.7(3) . . . . ?
O3 C23 C24 C25 -178.3(3) . . . . ?
O3 C23 C24 C28 3.6(4) . . . . ?
Cl4 C36 C37 C32 179.9(2) . . . . ?
C20 N3 C29 C30 -78.2(3) . . . . ?
C20 N3 C21 C22 -165.8(2) . . . . ?
O4 C33 C34 C35 174.9(3) . . . . ?
O4 C33 C34 C38 -4.0(5) . . . . ?
N4 C39 C40 N1 -57.0(3) . . . . ?
N4 C31 C32 C33 92.5(3) . . . . ?
N4 C31 C32 C37 -92.3(3) . . . . ?
C29 N3 C20 C19 166.5(2) . . . . ?
C29 N3 C21 C22 -45.8(3) . . . . ?
C39 N4 C30 C29 162.6(2) . . . . ?
C39 N4 C31 C32 52.9(3) . . . . ?
C30 N4 C39 C40 -81.1(3) . . . . ?
C30 N4 C31 C32 -69.3(3) . . . . ?
C1 N1 C40 C39 -84.5(3) . . . . ?
C1 C2 C7 C6 -178.8(3) . . . . ?
C40 N1 C1 C2 60.0(3) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C2 C3 C4 C8 -178.1(3) . . . . ?
C2 C7 C6 Cl1 179.1(2) . . . . ?
C2 C7 C6 C5 0.7(4) . . . . ?
C4 C3 C2 C1 177.6(3) . . . . ?
C4 C3 C2 C7 -0.6(4) . . . . ?
C4 C5 C6 Cl1 -178.0(2) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C6 C5 C4 C3 -1.6(4) . . . . ?
C6 C5 C4 C8 178.2(3) . . . . ?
C11 N2 C19 C20 164.6(2) . . . . ?
C11 C12 C13 O2 -3.3(4) . . . . ?
C11 C12 C13 C14 175.7(3) . . . . ?
C11 C12 C17 C16 -177.1(3) . . . . ?
C12 C13 C14 C15 2.0(4) . . . . ?
C12 C13 C14 C18 -175.2(3) . . . . ?
C13 C12 C17 C16 0.6(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 Cl2 -179.0(2) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C12 0.8(4) . . . . ?
C17 C12 C13 O2 179.0(3) . . . . ?
C17 C12 C13 C14 -2.0(4) . . . . ?
C18 C14 C15 C16 176.6(3) . . . . ?
C21 N3 C20 C19 -71.5(3) . . . . ?
C21 N3 C29 C30 162.4(2) . . . . ?
C21 C22 C23 O3 1.1(4) . . . . ?
C21 C22 C23 C24 -179.8(3) . . . . ?
C21 C22 C27 C26 178.3(3) . . . . ?
C22 C23 C24 C25 2.5(4) . . . . ?
C22 C23 C24 C28 -175.5(3) . . . . ?
C23 C22 C27 C26 0.4(4) . . . . ?
C23 C24 C25 C26 -1.8(5) . . . . ?
C24 C25 C26 Cl3 -177.4(2) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C22 0.4(5) . . . . ?
C27 C22 C23 O3 179.0(3) . . . . ?
C27 C22 C23 C24 -1.8(4) . . . . ?
C28 C24 C25 C26 176.2(3) . . . . ?
C31 N4 C39 C40 155.6(2) . . . . ?
C31 N4 C30 C29 -75.1(3) . . . . ?
C31 C32 C33 O4 0.7(4) . . . . ?
C31 C32 C33 C34 177.5(3) . . . . ?
C31 C32 C37 C36 -177.0(3) . . . . ?
C32 C33 C34 C35 -1.8(5) . . . . ?
C32 C33 C34 C38 179.3(3) . . . . ?
C33 C32 C37 C36 -1.7(4) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C34 C35 C36 Cl4 -179.4(2) . . . . ?
C34 C35 C36 C37 -0.2(5) . . . . ?
C35 C36 C37 C32 0.7(5) . . . . ?
C37 C32 C33 O4 -174.5(3) . . . . ?
C37 C32 C33 C34 2.3(4) . . . . ?
C38 C34 C35 C36 179.6(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_rf2302a_d
_database_code_depnum_ccdc_archive 'CCDC 2489783'
loop_
_audit_author_name
_audit_author_address
'Roland C Fischer'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2025-09-19 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2025-09-18
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H57 Gd N4 O4, C H4 O'
_chemical_formula_sum            'C45 H61 Gd N4 O5'
_chemical_formula_weight         895.22
_chemical_absolute_configuration ad
_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'
Gd Gd -0.1653 3.9035 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.8229(4)
_cell_length_b                   12.4491(4)
_cell_length_c                   22.4326(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4139.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1532 before and 0.1005 after correction.
The Ratio of minimum to maximum transmission is 0.6401.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            112309
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.136
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.89
_diffrn_source_power             0.0445
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                8798
_reflns_number_total             10167
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         1.461
_refine_diff_density_min         -3.673
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 3596 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10167
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.054
_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)+8.9716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0734
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C12(H12a,H12b), C1(H1a,H1b), C34(H34a,H34b), C22(H22a,H22b),
 C11(H11a,H11b), C10(H10a,H10b), C44(H44a,H44b), C43(H43a,H43b), C33(H33a,H33b),
  C32(H32a,H32b), C23(H23a,H23b)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C29(H29), C16(H16), C18(H18), C5(H5), C7(H7), C38(H38), C40(H40)
2.c Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C19(H19a,H19b,H19c), C20(H20a,H20b,
 H20c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C41(H41a,H41b,H41c), C42(H42a,H42b,
 H42c), C45(H45a,H45b,H45c)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5a)
;
_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
Gd1 Gd 0.28009(2) 0.81762(2) 0.47919(2) 0.00929(7) Uani 1 1 d . . . . .
O3 O 0.1489(3) 0.8518(3) 0.43777(18) 0.0137(9) Uani 1 1 d . . . . .
O2 O 0.2847(3) 0.9735(3) 0.52902(18) 0.0156(9) Uani 1 1 d . . . . .
O1 O 0.2166(3) 0.7283(3) 0.55042(18) 0.0163(9) Uani 1 1 d . . . . .
O4 O 0.2514(3) 0.3663(3) 0.4350(2) 0.0205(10) Uani 1 1 d . . . . .
H4 H 0.242035 0.305019 0.449401 0.031 Uiso 1 1 calc R U . . .
O5 O 0.2447(3) 0.1894(4) 0.50145(19) 0.0244(11) Uani 1 1 d . . . . .
H5A H 0.258649 0.124893 0.507295 0.037 Uiso 1 1 calc R U . . .
N2 N 0.4494(3) 0.8865(4) 0.4682(2) 0.0130(12) Uani 1 1 d . . . . .
C21 C 0.4750(4) 0.8782(5) 0.4044(3) 0.0159(13) Uani 1 1 d . . . . .
H21A H 0.485783 0.801882 0.394351 0.019 Uiso 1 1 calc R U . . .
H21B H 0.532089 0.917842 0.397842 0.019 Uiso 1 1 calc R U . . .
C27 C -0.0166(4) 0.7941(5) 0.3217(3) 0.0182(14) Uani 1 1 d . . . . .
H27 H -0.075209 0.764136 0.317669 0.022 Uiso 1 1 calc R U . . .
C28 C 0.0267(6) 0.8308(6) 0.2709(4) 0.0159(18) Uani 1 1 d . . . . .
C29 C 0.1131(5) 0.8754(5) 0.2782(3) 0.0169(13) Uani 1 1 d . . . . .
H29 H 0.144763 0.900284 0.244103 0.020 Uiso 1 1 calc R U . . .
C30 C -0.0266(4) 0.7505(5) 0.4315(3) 0.0182(14) Uani 1 1 d . . . . .
H30A H -0.090989 0.767955 0.429373 0.027 Uiso 1 1 calc R U . . .
H30B H -0.001109 0.779861 0.468339 0.027 Uiso 1 1 calc R U . . .
H30C H -0.018867 0.672343 0.431037 0.027 Uiso 1 1 calc R U . . .
C31 C -0.0153(5) 0.8221(6) 0.2098(3) 0.0278(17) Uani 1 1 d . . . . .
H31A H -0.006572 0.749145 0.194369 0.042 Uiso 1 1 calc R U . . .
H31B H 0.013411 0.873759 0.182858 0.042 Uiso 1 1 calc R U . . .
H31C H -0.079976 0.837574 0.212493 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4601(4) 1.0029(4) 0.4856(4) 0.0160(14) Uani 1 1 d . . . . .
H12A H 0.523447 1.024766 0.478577 0.019 Uiso 1 1 calc R U . . .
H12B H 0.421276 1.047351 0.459504 0.019 Uiso 1 1 calc R U . . .
C13 C 0.4363(4) 1.0256(5) 0.5496(3) 0.0142(13) Uani 1 1 d . . . . .
C14 C 0.3472(4) 1.0080(4) 0.5681(3) 0.0138(13) Uani 1 1 d . . . . .
C15 C 0.3226(5) 1.0329(5) 0.6274(3) 0.0179(14) Uani 1 1 d . . . . .
C16 C 0.3871(5) 1.0793(5) 0.6642(3) 0.0209(15) Uani 1 1 d . . . . .
H16 H 0.370397 1.097286 0.703804 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4751(5) 1.1008(5) 0.6459(3) 0.0197(14) Uani 1 1 d . . . . .
C18 C 0.4983(4) 1.0725(5) 0.5879(3) 0.0180(14) Uani 1 1 d . . . . .
H18 H 0.557921 1.085606 0.574186 0.022 Uiso 1 1 calc R U . . .
C19 C 0.2296(5) 1.0098(6) 0.6481(3) 0.0316(18) Uani 1 1 d . . . . .
H19A H 0.223856 1.029981 0.690196 0.047 Uiso 1 1 calc R U . . .
H19B H 0.217124 0.932894 0.643648 0.047 Uiso 1 1 calc R U . . .
H19C H 0.186469 1.051124 0.624306 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5441(7) 1.1517(8) 0.6874(4) 0.036(2) Uani 1 1 d . . . . .
H20A H 0.514254 1.205303 0.712566 0.053 Uiso 1 1 calc R U . . .
H20B H 0.591324 1.186583 0.663699 0.053 Uiso 1 1 calc R U . . .
H20C H 0.571169 1.096066 0.712572 0.053 Uiso 1 1 calc R U . . .
C1 C 0.3926(4) 0.6636(5) 0.5796(3) 0.0161(13) Uani 1 1 d . . . . .
H1A H 0.446982 0.628005 0.595817 0.019 Uiso 1 1 calc R U . . .
H1B H 0.391487 0.737975 0.595219 0.019 Uiso 1 1 calc R U . . .
C2 C 0.3104(4) 0.6053(5) 0.6023(3) 0.0156(13) Uani 1 1 d . . . . .
C3 C 0.2243(4) 0.6419(5) 0.5853(3) 0.0138(12) Uani 1 1 d . . . . .
C4 C 0.1474(4) 0.5835(5) 0.6027(3) 0.0148(13) Uani 1 1 d . . . . .
C5 C 0.1584(5) 0.4942(5) 0.6392(3) 0.0215(15) Uani 1 1 d . . . . .
H5 H 0.106354 0.455210 0.651171 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2423(5) 0.4599(5) 0.6588(3) 0.0214(15) Uani 1 1 d . . . . .
C7 C 0.3178(5) 0.5164(5) 0.6390(3) 0.0202(14) Uani 1 1 d . . . . .
H7 H 0.376068 0.493115 0.651118 0.024 Uiso 1 1 calc R U . . .
C8 C 0.0559(4) 0.6187(5) 0.5808(3) 0.0194(14) Uani 1 1 d . . . . .
H8A H 0.047463 0.695182 0.589471 0.029 Uiso 1 1 calc R U . . .
H8B H 0.009027 0.576881 0.601055 0.029 Uiso 1 1 calc R U . . .
H8C H 0.051825 0.606872 0.537710 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2512(6) 0.3646(6) 0.7007(4) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.246984 0.389349 0.742023 0.059 Uiso 1 1 calc R U . . .
H9B H 0.309762 0.329739 0.694334 0.059 Uiso 1 1 calc R U . . .
H9C H 0.202743 0.313055 0.692606 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1902(4) 0.5833(5) 0.4313(3) 0.0125(13) Uani 1 1 d . . . . .
H34A H 0.141923 0.637510 0.436539 0.015 Uiso 1 1 calc R U . . .
H34B H 0.202348 0.551390 0.470868 0.015 Uiso 1 1 calc R U . . .
C35 C 0.1545(4) 0.4951(4) 0.3905(3) 0.0125(12) Uani 1 1 d . . . . .
C36 C 0.1853(4) 0.3897(5) 0.3936(3) 0.0137(13) Uani 1 1 d . . . . .
C37 C 0.1521(4) 0.3103(5) 0.3547(3) 0.0156(13) Uani 1 1 d . . . . .
C38 C 0.0854(5) 0.3388(5) 0.3144(3) 0.0176(14) Uani 1 1 d . . . . .
H38 H 0.062338 0.285564 0.288213 0.021 Uiso 1 1 calc R U . . .
C39 C 0.0510(4) 0.4426(5) 0.3109(3) 0.0166(13) Uani 1 1 d . . . . .
C40 C 0.0868(4) 0.5197(5) 0.3491(3) 0.0146(13) Uani 1 1 d . . . . .
H40 H 0.064594 0.591236 0.347025 0.017 Uiso 1 1 calc R U . . .
C41 C 0.1920(5) 0.1997(5) 0.3548(3) 0.0222(15) Uani 1 1 d . . . . .
H41A H 0.256530 0.204082 0.345525 0.033 Uiso 1 1 calc R U . . .
H41B H 0.161656 0.155499 0.324731 0.033 Uiso 1 1 calc R U . . .
H41C H 0.183981 0.167182 0.394227 0.033 Uiso 1 1 calc R U . . .
C42 C -0.0201(5) 0.4730(6) 0.2661(3) 0.0238(15) Uani 1 1 d . . . . .
H42A H -0.075111 0.495020 0.286960 0.036 Uiso 1 1 calc R U . . .
H42B H -0.033270 0.411151 0.240498 0.036 Uiso 1 1 calc R U . . .
H42C H 0.001898 0.532676 0.241536 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4028(4) 0.9232(5) 0.3632(3) 0.0143(13) Uani 1 1 d . . . . .
H22A H 0.389811 0.998402 0.374578 0.017 Uiso 1 1 calc R U . . .
H22B H 0.425968 0.923417 0.321781 0.017 Uiso 1 1 calc R U . . .
N1 N 0.4007(3) 0.6682(4) 0.5127(2) 0.0128(11) Uani 1 1 d . . . . .
N4 N 0.2743(3) 0.6405(4) 0.4108(2) 0.0116(10) Uani 1 1 d . . . . .
C11 C 0.5117(4) 0.8201(5) 0.5048(3) 0.0128(12) Uani 1 1 d . . . . .
H11A H 0.504505 0.839582 0.547292 0.015 Uiso 1 1 calc R U . . .
H11B H 0.574729 0.836263 0.493127 0.015 Uiso 1 1 calc R U . . .
N3 N 0.3181(3) 0.8600(4) 0.3655(2) 0.0110(10) Uani 1 1 d . . . . .
C45 C 0.2570(9) 0.2485(8) 0.5547(4) 0.072(4) Uani 1 1 d . . . . .
H45A H 0.232024 0.320821 0.549794 0.108 Uiso 1 1 calc R U . . .
H45B H 0.321590 0.253552 0.563691 0.108 Uiso 1 1 calc R U . . .
H45C H 0.226023 0.211999 0.587563 0.108 Uiso 1 1 calc R U . . .
C10 C 0.4946(4) 0.7012(5) 0.4973(3) 0.0145(14) Uani 1 1 d . . . . .
H10A H 0.507080 0.680954 0.455453 0.017 Uiso 1 1 calc R U . . .
H10B H 0.537295 0.661080 0.522976 0.017 Uiso 1 1 calc R U . . .
C44 C 0.3827(4) 0.5614(4) 0.4848(4) 0.0126(13) Uani 1 1 d . . . . .
H44A H 0.333089 0.525083 0.506391 0.015 Uiso 1 1 calc R U . . .
H44B H 0.437270 0.515871 0.487987 0.015 Uiso 1 1 calc R U . . .
C43 C 0.3570(4) 0.5744(5) 0.4192(3) 0.0132(13) Uani 1 1 d . . . . .
H43A H 0.407702 0.608505 0.397574 0.016 Uiso 1 1 calc R U . . .
H43B H 0.346973 0.502486 0.401505 0.016 Uiso 1 1 calc R U . . .
C33 C 0.2648(4) 0.6703(5) 0.3471(3) 0.0110(12) Uani 1 1 d . . . . .
H33A H 0.201594 0.692047 0.339426 0.013 Uiso 1 1 calc R U . . .
H33B H 0.277755 0.606493 0.322150 0.013 Uiso 1 1 calc R U . . .
C32 C 0.3275(4) 0.7615(4) 0.3286(3) 0.0123(12) Uani 1 1 d . . . . .
H32A H 0.390610 0.735954 0.331203 0.015 Uiso 1 1 calc R U . . .
H32B H 0.315265 0.780037 0.286495 0.015 Uiso 1 1 calc R U . . .
C23 C 0.2456(4) 0.9326(5) 0.3413(3) 0.0133(13) Uani 1 1 d . . . . .
H23A H 0.265719 0.959861 0.302060 0.016 Uiso 1 1 calc R U . . .
H23B H 0.240188 0.995218 0.368280 0.016 Uiso 1 1 calc R U . . .
C24 C 0.1534(4) 0.8840(5) 0.3338(3) 0.0149(13) Uani 1 1 d . . . . .
C25 C 0.1079(4) 0.8454(4) 0.3856(3) 0.0122(12) Uani 1 1 d . . . . .
C26 C 0.0216(4) 0.7991(5) 0.3784(3) 0.0134(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O3 2.197(4) . ?
Gd1 O2 2.241(4) . ?
Gd1 O1 2.162(4) . ?
Gd1 N2 2.663(5) . ?
Gd1 N1 2.687(5) . ?
Gd1 N4 2.688(5) . ?
Gd1 N3 2.665(5) . ?
O3 C25 1.322(7) . ?
O2 C14 1.346(7) . ?
O1 C3 1.336(7) . ?
O4 H4 0.8400 . ?
O4 C36 1.381(7) . ?
O5 H5A 0.8400 . ?
O5 C45 1.415(10) . ?
N2 C21 1.485(8) . ?
N2 C12 1.509(7) . ?
N2 C11 1.487(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(11) . ?
C27 C26 1.393(9) . ?
C28 C29 1.404(10) . ?
C28 C31 1.509(11) . ?
C29 H29 0.9500 . ?
C29 C24 1.387(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C26 1.515(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.506(11) . ?
C13 C14 1.400(9) . ?
C13 C18 1.386(9) . ?
C14 C15 1.415(8) . ?
C15 C16 1.388(10) . ?
C15 C19 1.483(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(10) . ?
C17 C18 1.391(9) . ?
C17 C20 1.521(11) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(9) . ?
C1 N1 1.506(8) . ?
C2 C3 1.407(9) . ?
C2 C7 1.384(9) . ?
C3 C4 1.407(9) . ?
C4 C5 1.390(9) . ?
C4 C8 1.507(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(10) . ?
C6 C7 1.394(10) . ?
C6 C9 1.520(9) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(8) . ?
C34 N4 1.508(7) . ?
C35 C36 1.392(8) . ?
C35 C40 1.402(8) . ?
C36 C37 1.407(9) . ?
C37 C38 1.385(9) . ?
C37 C41 1.498(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(9) . ?
C39 C40 1.391(9) . ?
C39 C42 1.506(9) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 N3 1.482(8) . ?
N1 C10 1.492(7) . ?
N1 C44 1.494(7) . ?
N4 C43 1.488(7) . ?
N4 C33 1.483(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.511(8) . ?
N3 C32 1.485(7) . ?
N3 C23 1.504(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.530(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.525(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.505(9) . ?
C24 C25 1.426(8) . ?
C25 C26 1.413(9) . ?

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
O3 Gd1 O2 94.02(15) . . ?
O3 Gd1 N2 137.11(15) . . ?
O3 Gd1 N1 147.27(15) . . ?
O3 Gd1 N4 83.62(15) . . ?
O3 Gd1 N3 75.17(15) . . ?
O2 Gd1 N2 74.85(15) . . ?
O2 Gd1 N1 116.09(15) . . ?
O2 Gd1 N4 175.10(15) . . ?
O2 Gd1 N3 107.43(15) . . ?
O1 Gd1 O3 91.53(16) . . ?
O1 Gd1 O2 95.15(15) . . ?
O1 Gd1 N2 130.09(16) . . ?
O1 Gd1 N1 74.15(15) . . ?
O1 Gd1 N4 89.22(15) . . ?
O1 Gd1 N3 154.32(16) . . ?
N2 Gd1 N1 67.78(14) . . ?
N2 Gd1 N4 103.98(15) . . ?
N2 Gd1 N3 69.43(16) . . ?
N1 Gd1 N4 67.25(15) . . ?
N3 Gd1 N1 105.32(15) . . ?
N3 Gd1 N4 67.83(14) . . ?
C25 O3 Gd1 140.4(4) . . ?
C14 O2 Gd1 128.4(4) . . ?
C3 O1 Gd1 144.1(4) . . ?
C36 O4 H4 109.5 . . ?
C45 O5 H5A 109.5 . . ?
C21 N2 Gd1 107.9(3) . . ?
C21 N2 C12 106.8(5) . . ?
C21 N2 C11 109.5(5) . . ?
C12 N2 Gd1 112.6(3) . . ?
C11 N2 Gd1 110.8(3) . . ?
C11 N2 C12 109.0(5) . . ?
N2 C21 H21A 109.1 . . ?
N2 C21 H21B 109.1 . . ?
N2 C21 C22 112.4(5) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C28 C27 H27 118.4 . . ?
C28 C27 C26 123.2(6) . . ?
C26 C27 H27 118.4 . . ?
C27 C28 C29 117.1(7) . . ?
C27 C28 C31 122.1(7) . . ?
C29 C28 C31 120.7(7) . . ?
C28 C29 H29 119.0 . . ?
C24 C29 C28 121.9(7) . . ?
C24 C29 H29 119.0 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 N2 113.7(5) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C14 C13 C12 118.3(5) . . ?
C18 C13 C12 120.9(6) . . ?
C18 C13 C14 120.5(6) . . ?
O2 C14 C13 120.5(5) . . ?
O2 C14 C15 120.3(6) . . ?
C13 C14 C15 119.1(6) . . ?
C14 C15 C19 119.5(6) . . ?
C16 C15 C14 118.2(6) . . ?
C16 C15 C19 122.3(6) . . ?
C15 C16 H16 118.3 . . ?
C15 C16 C17 123.4(6) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C20 122.0(6) . . ?
C18 C17 C16 117.2(6) . . ?
C18 C17 C20 120.8(7) . . ?
C13 C18 C17 121.5(6) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C2 C1 N1 114.8(5) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C3 C2 C1 119.0(5) . . ?
C7 C2 C1 121.5(6) . . ?
C7 C2 C3 119.5(6) . . ?
O1 C3 C2 119.8(6) . . ?
O1 C3 C4 120.6(6) . . ?
C4 C3 C2 119.5(5) . . ?
C3 C4 C8 119.3(5) . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 C8 121.9(6) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.5(6) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C7 117.7(6) . . ?
C5 C6 C9 121.0(6) . . ?
C7 C6 C9 121.3(6) . . ?
C2 C7 C6 121.9(6) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H34A C34 H34B 107.3 . . ?
C35 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
N4 C34 H34A 108.2 . . ?
N4 C34 H34B 108.2 . . ?
N4 C34 C35 116.4(5) . . ?
C36 C35 C34 122.5(5) . . ?
C36 C35 C40 118.3(5) . . ?
C40 C35 C34 119.3(5) . . ?
O4 C36 C35 117.7(5) . . ?
O4 C36 C37 121.1(5) . . ?
C35 C36 C37 121.2(6) . . ?
C36 C37 C41 120.4(6) . . ?
C38 C37 C36 118.3(6) . . ?
C38 C37 C41 121.2(6) . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122.4(6) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C40 117.8(6) . . ?
C38 C39 C42 121.8(6) . . ?
C40 C39 C42 120.3(6) . . ?
C35 C40 H40 119.0 . . ?
C39 C40 C35 122.0(6) . . ?
C39 C40 H40 119.0 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
N3 C22 C21 112.3(5) . . ?
N3 C22 H22A 109.1 . . ?
N3 C22 H22B 109.1 . . ?
C1 N1 Gd1 104.6(3) . . ?
C10 N1 Gd1 111.5(3) . . ?
C10 N1 C1 108.4(5) . . ?
C10 N1 C44 108.3(5) . . ?
C44 N1 Gd1 112.4(3) . . ?
C44 N1 C1 111.7(5) . . ?
C34 N4 Gd1 103.9(3) . . ?
C43 N4 Gd1 110.8(3) . . ?
C43 N4 C34 112.4(4) . . ?
C33 N4 Gd1 110.4(3) . . ?
C33 N4 C34 109.4(5) . . ?
C33 N4 C43 109.8(5) . . ?
N2 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
N2 C11 C10 112.3(5) . . ?
H11A C11 H11B 107.9 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C22 N3 Gd1 108.5(3) . . ?
C22 N3 C32 109.8(5) . . ?
C22 N3 C23 105.9(4) . . ?
C32 N3 Gd1 112.9(3) . . ?
C32 N3 C23 111.3(5) . . ?
C23 N3 Gd1 108.2(3) . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C10 C11 113.6(5) . . ?
N1 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
N1 C44 C43 110.7(5) . . ?
H44A C44 H44B 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
N4 C43 C44 112.7(5) . . ?
N4 C43 H43A 109.1 . . ?
N4 C43 H43B 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
N4 C33 H33A 109.0 . . ?
N4 C33 H33B 109.0 . . ?
N4 C33 C32 112.9(5) . . ?
H33A C33 H33B 107.8 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
N3 C32 C33 114.0(5) . . ?
N3 C32 H32A 108.7 . . ?
N3 C32 H32B 108.7 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
N3 C23 H23A 108.1 . . ?
N3 C23 H23B 108.1 . . ?
N3 C23 C24 116.6(5) . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C29 C24 C23 121.6(6) . . ?
C29 C24 C25 120.2(6) . . ?
C25 C24 C23 118.2(5) . . ?
O3 C25 C24 119.0(5) . . ?
O3 C25 C26 122.8(5) . . ?
C26 C25 C24 118.2(5) . . ?
C27 C26 C30 120.6(6) . . ?
C27 C26 C25 119.4(6) . . ?
C25 C26 C30 120.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O3 C25 C24 -46.9(8) . . . . ?
Gd1 O3 C25 C26 131.3(6) . . . . ?
Gd1 O2 C14 C13 63.7(7) . . . . ?
Gd1 O2 C14 C15 -120.0(5) . . . . ?
Gd1 O1 C3 C2 32.1(10) . . . . ?
Gd1 O1 C3 C4 -144.4(5) . . . . ?
Gd1 N2 C21 C22 46.5(5) . . . . ?
Gd1 N2 C12 C13 61.5(6) . . . . ?
Gd1 N2 C11 C10 46.2(5) . . . . ?
Gd1 N1 C10 C11 36.9(6) . . . . ?
Gd1 N1 C44 C43 42.0(6) . . . . ?
Gd1 N4 C43 C44 45.2(5) . . . . ?
Gd1 N4 C33 C32 44.9(6) . . . . ?
Gd1 N3 C32 C33 34.4(6) . . . . ?
Gd1 N3 C23 C24 -69.0(5) . . . . ?
O3 C25 C26 C27 -179.2(5) . . . . ?
O3 C25 C26 C30 -2.1(9) . . . . ?
O2 C14 C15 C16 -173.0(5) . . . . ?
O2 C14 C15 C19 6.5(9) . . . . ?
O1 C3 C4 C5 -179.8(6) . . . . ?
O1 C3 C4 C8 0.8(9) . . . . ?
O4 C36 C37 C38 179.6(6) . . . . ?
O4 C36 C37 C41 -3.8(9) . . . . ?
N2 C21 C22 N3 -65.2(6) . . . . ?
N2 C12 C13 C14 -63.2(7) . . . . ?
N2 C12 C13 C18 123.0(6) . . . . ?
N2 C11 C10 N1 -57.8(6) . . . . ?
C21 N2 C12 C13 179.8(5) . . . . ?
C21 N2 C11 C10 -72.8(6) . . . . ?
C21 C22 N3 Gd1 44.4(5) . . . . ?
C21 C22 N3 C32 -79.4(6) . . . . ?
C21 C22 N3 C23 160.4(5) . . . . ?
C27 C28 C29 C24 -0.9(10) . . . . ?
C28 C27 C26 C30 -175.7(6) . . . . ?
C28 C27 C26 C25 1.3(9) . . . . ?
C28 C29 C24 C23 -179.5(6) . . . . ?
C28 C29 C24 C25 1.2(9) . . . . ?
C29 C24 C25 O3 178.1(5) . . . . ?
C29 C24 C25 C26 -0.2(8) . . . . ?
C31 C28 C29 C24 -179.8(6) . . . . ?
C12 N2 C21 C22 -74.8(6) . . . . ?
C12 N2 C11 C10 170.7(5) . . . . ?
C12 C13 C14 O2 -1.2(8) . . . . ?
C12 C13 C14 C15 -177.5(5) . . . . ?
C12 C13 C18 C17 175.4(6) . . . . ?
C13 C14 C15 C16 3.3(9) . . . . ?
C13 C14 C15 C19 -177.1(6) . . . . ?
C14 C13 C18 C17 1.7(9) . . . . ?
C14 C15 C16 C17 -1.1(10) . . . . ?
C15 C16 C17 C18 -0.8(10) . . . . ?
C15 C16 C17 C20 180.0(7) . . . . ?
C16 C17 C18 C13 0.5(9) . . . . ?
C18 C13 C14 O2 172.7(5) . . . . ?
C18 C13 C14 C15 -3.6(9) . . . . ?
C19 C15 C16 C17 179.3(6) . . . . ?
C20 C17 C18 C13 179.8(7) . . . . ?
C1 C2 C3 O1 -1.2(9) . . . . ?
C1 C2 C3 C4 175.4(6) . . . . ?
C1 C2 C7 C6 -178.1(6) . . . . ?
C1 N1 C10 C11 -77.7(6) . . . . ?
C1 N1 C44 C43 159.1(5) . . . . ?
C2 C1 N1 Gd1 75.8(5) . . . . ?
C2 C1 N1 C10 -165.2(5) . . . . ?
C2 C1 N1 C44 -45.9(7) . . . . ?
C2 C3 C4 C5 3.7(9) . . . . ?
C2 C3 C4 C8 -175.8(6) . . . . ?
C3 C2 C7 C6 1.5(10) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C4 C5 C6 C7 -2.1(10) . . . . ?
C4 C5 C6 C9 177.6(7) . . . . ?
C5 C6 C7 C2 1.6(10) . . . . ?
C7 C2 C3 O1 179.2(6) . . . . ?
C7 C2 C3 C4 -4.2(9) . . . . ?
C8 C4 C5 C6 178.9(6) . . . . ?
C9 C6 C7 C2 -178.1(7) . . . . ?
C34 C35 C36 O4 -0.8(9) . . . . ?
C34 C35 C36 C37 -179.0(5) . . . . ?
C34 C35 C40 C39 -179.6(5) . . . . ?
C34 N4 C43 C44 -70.6(6) . . . . ?
C34 N4 C33 C32 158.7(5) . . . . ?
C35 C34 N4 Gd1 164.6(4) . . . . ?
C35 C34 N4 C43 -75.5(6) . . . . ?
C35 C34 N4 C33 46.7(6) . . . . ?
C35 C36 C37 C38 -2.2(9) . . . . ?
C35 C36 C37 C41 174.4(6) . . . . ?
C36 C35 C40 C39 -0.9(9) . . . . ?
C36 C37 C38 C39 0.5(9) . . . . ?
C37 C38 C39 C40 0.9(9) . . . . ?
C37 C38 C39 C42 178.7(6) . . . . ?
C38 C39 C40 C35 -0.7(9) . . . . ?
C40 C35 C36 O4 -179.3(5) . . . . ?
C40 C35 C36 C37 2.5(9) . . . . ?
C41 C37 C38 C39 -176.1(6) . . . . ?
C42 C39 C40 C35 -178.5(6) . . . . ?
C22 N3 C32 C33 155.6(5) . . . . ?
C22 N3 C23 C24 174.8(5) . . . . ?
N1 C1 C2 C3 -58.6(8) . . . . ?
N1 C1 C2 C7 120.9(6) . . . . ?
N1 C44 C43 N4 -60.2(6) . . . . ?
N4 C34 C35 C36 86.3(7) . . . . ?
N4 C34 C35 C40 -95.2(7) . . . . ?
N4 C33 C32 N3 -55.3(7) . . . . ?
C11 N2 C21 C22 167.3(5) . . . . ?
C11 N2 C12 C13 -62.0(6) . . . . ?
N3 C23 C24 C29 -117.3(6) . . . . ?
N3 C23 C24 C25 62.0(7) . . . . ?
C10 N1 C44 C43 -81.6(6) . . . . ?
C44 N1 C10 C11 161.0(5) . . . . ?
C43 N4 C33 C32 -77.5(6) . . . . ?
C33 N4 C43 C44 167.4(4) . . . . ?
C32 N3 C23 C24 55.5(7) . . . . ?
C23 N3 C32 C33 -87.4(6) . . . . ?
C23 C24 C25 O3 -1.3(8) . . . . ?
C23 C24 C25 C26 -179.5(5) . . . . ?
C24 C25 C26 C27 -1.0(8) . . . . ?
C24 C25 C26 C30 176.1(5) . . . . ?
C26 C27 C28 C29 -0.4(10) . . . . ?
C26 C27 C28 C31 178.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
