# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2071011'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.14330060.v1 2021
loop_
_audit_author_name
_audit_author_address
'Richard Y Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2020-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H49 Al Cr N2 O6, C7 H8'
_chemical_formula_sum            'C45 H57 Al Cr N2 O6'
_chemical_formula_weight         800.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H78 N4 O8 Al2 Cr'
_chemical_oxdiff_usercomment     RK491_extr1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.9861(6)
_cell_length_b                   25.9752(14)
_cell_length_c                   15.2738(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.548(6)
_cell_angle_gamma                90
_cell_volume                     4298.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1228
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      67.3430
_cell_measurement_theta_min      4.4040
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.309
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -10 -2 0.0368
5 10 2 0.0368
2 -3 -10 0.2353
-2 0 10 0.2882
6 5 3 0.0295
-6 -5 -3 0.0213
-2 16 -1 0.0592
2 -15 2 0.0571

_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9832 -10.0602 -2.0285 0.1933 0.7751 0.5571
4.9832 10.0602 2.0285 -0.1933 -0.7751 -0.5571
2.0416 -3.0218 -9.9978 -0.7333 -0.0499 0.7239
-2.0398 0.0215 9.9985 0.8341 0.0558 -0.5776
5.9817 5.0741 3.0363 0.0528 -0.9299 -0.3607
-5.9817 -5.0741 -3.0363 -0.0528 0.9299 0.3607
-2.0048 15.9769 -1.0161 -0.6114 0.2750 -0.7417
2.0001 -14.9727 2.0168 0.6603 -0.2998 0.6368

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.1729
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14490
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.659
_diffrn_reflns_theta_min         3.403
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00 110.00   1.00   25.32    --   42.36  57.00  60.00   92
  2  ω     41.00 133.00   1.00   93.71    --  105.13 -30.00 -90.00   92
  3  ω     76.00 150.00   1.00   93.71    --  105.13  61.00 -90.00   74
  4  ω     43.00 128.00   1.00   93.71    --  105.13 -61.00 -30.00   85
  5  ω     34.00 138.00   1.00   93.71    --  105.13 -77.00 120.00  104
  6  ω      4.00  95.00   1.00   25.32    --   42.36-125.00-150.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0045847000
_diffrn_orient_matrix_UB_12      -0.0335894000
_diffrn_orient_matrix_UB_13      0.0825601000
_diffrn_orient_matrix_UB_21      -0.1418491000
_diffrn_orient_matrix_UB_22      -0.0020701000
_diffrn_orient_matrix_UB_23      -0.0233489000
_diffrn_orient_matrix_UB_31      0.0093856000
_diffrn_orient_matrix_UB_32      -0.0487891000
_diffrn_orient_matrix_UB_33      -0.0557464000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3608
_reflns_number_total             8300
_reflns_odcompleteness_completeness 98.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C32(H32), C29(H29), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C42(H42A,H42B), C45(H45A,H45B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C8(H8), C13(H13), C25(H25), C15(H15), C14(H14), C26(H26), C40(H40),
 C39(H39), C38(H38), C36(H36), C37(H37)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C33(H33A,H33B,H33C), C22(H22A,
 H22B,H22C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.47042(10) 0.83086(4) 0.38707(8) 0.0471(3) Uani 1 1 d . . . . .
Al1 Al 0.70184(16) 0.81933(7) 0.44109(12) 0.0394(4) Uani 1 1 d . . . . .
O6 O 0.7469(4) 0.81025(16) 0.5716(3) 0.0434(10) Uani 1 1 d . . . . .
N1 N 0.8060(4) 0.76314(18) 0.4118(3) 0.0397(11) Uani 1 1 d . . . . .
O2 O 0.5105(5) 0.7942(2) 0.2076(4) 0.0651(14) Uani 1 1 d . . . . .
N2 N 0.8241(5) 0.87168(18) 0.4315(3) 0.0414(11) Uani 1 1 d . . . . .
O4 O 0.4075(7) 0.8678(3) 0.5620(4) 0.089(2) Uani 1 1 d . . . . .
C28 C 0.7589(6) 0.9583(2) 0.4715(4) 0.0446(14) Uani 1 1 d . . . . .
C11 C 0.7526(5) 0.7149(2) 0.3699(4) 0.0408(13) Uani 1 1 d . . . . .
O5 O 0.2042(5) 0.8432(3) 0.3104(4) 0.0824(18) Uani 1 1 d . . . . .
C7 C 0.9283(5) 0.7658(2) 0.4315(4) 0.0403(13) Uani 1 1 d . . . . .
C27 C 0.7301(6) 1.0095(2) 0.4455(5) 0.0536(17) Uani 1 1 d . . . . .
H27 H 0.707692 1.032461 0.486808 0.064 Uiso 1 1 calc R . . . .
C9 C 0.9458(6) 0.8615(2) 0.4450(4) 0.0419(13) Uani 1 1 d . . . . .
O1 O 0.4055(7) 0.7242(3) 0.4399(4) 0.090(2) Uani 1 1 d . . . . .
C31 C 0.7084(9) 0.8997(3) 0.1742(6) 0.077(2) Uani 1 1 d . . . . .
H31A H 0.641065 0.886207 0.199986 0.115 Uiso 1 1 calc GR . . . .
H31B H 0.726632 0.876622 0.129047 0.115 Uiso 1 1 calc GR . . . .
H31C H 0.686010 0.932776 0.148375 0.115 Uiso 1 1 calc GR . . . .
C43 C 0.8479(7) 0.8172(3) 0.7209(5) 0.0580(17) Uani 1 1 d . . . . .
H43A H 0.837736 0.852804 0.737633 0.070 Uiso 1 1 calc R . . . .
H43B H 0.915089 0.801984 0.761981 0.070 Uiso 1 1 calc R . . . .
C2 C 0.5015(6) 0.8067(2) 0.2781(5) 0.0478(15) Uani 1 1 d . . . . .
C12 C 0.7382(5) 0.7122(2) 0.2773(4) 0.0444(14) Uani 1 1 d . . . . .
C3 C 0.4993(7) 0.8985(3) 0.3515(5) 0.0603(18) Uani 1 1 d . . . . .
C5 C 0.3079(7) 0.8395(3) 0.3400(6) 0.066(2) Uani 1 1 d . . . . .
C16 C 0.7233(6) 0.6737(2) 0.4225(5) 0.0501(15) Uani 1 1 d . . . . .
C6 C 1.0067(6) 0.7176(3) 0.4316(5) 0.0518(16) Uani 1 1 d . . . . .
H6A H 1.012561 0.700597 0.487897 0.078 Uiso 1 1 calc GR . . . .
H6B H 1.087858 0.726956 0.421563 0.078 Uiso 1 1 calc GR . . . .
H6C H 0.969383 0.694848 0.385272 0.078 Uiso 1 1 calc GR . . . .
C10 C 1.0398(6) 0.9036(3) 0.4531(5) 0.0534(16) Uani 1 1 d . . . . .
H10A H 1.062791 0.910008 0.396167 0.080 Uiso 1 1 calc GR . . . .
H10B H 1.111442 0.893445 0.494440 0.080 Uiso 1 1 calc GR . . . .
H10C H 1.005622 0.934355 0.474057 0.080 Uiso 1 1 calc GR . . . .
C44 C 0.7292(7) 0.7870(3) 0.7189(5) 0.064(2) Uani 1 1 d . . . . .
H44A H 0.744797 0.750277 0.721674 0.077 Uiso 1 1 calc R . . . .
H44B H 0.687309 0.796900 0.767432 0.077 Uiso 1 1 calc R . . . .
C42 C 0.8707(5) 0.8132(3) 0.6261(4) 0.0443(14) Uani 1 1 d . . . . .
H42A H 0.914926 0.843227 0.610145 0.053 Uiso 1 1 calc R . . . .
H42B H 0.918484 0.782673 0.618158 0.053 Uiso 1 1 calc R . . . .
C8 C 0.9923(6) 0.8115(2) 0.4521(4) 0.0444(14) Uani 1 1 d . . . . .
H8 H 1.076415 0.808306 0.473125 0.053 Uiso 1 1 calc R . . . .
C4 C 0.4387(8) 0.8546(3) 0.4962(5) 0.0625(19) Uani 1 1 d . . . . .
C13 C 0.6881(6) 0.6663(3) 0.2383(5) 0.0530(16) Uani 1 1 d . . . . .
H13 H 0.678907 0.662564 0.177050 0.064 Uiso 1 1 calc R . . . .
C17 C 0.7807(6) 0.7539(3) 0.2191(4) 0.0499(15) Uani 1 1 d . . . . .
H17 H 0.757716 0.787116 0.241849 0.060 Uiso 1 1 calc R . . . .
C32 C 0.7553(7) 0.9431(2) 0.5669(5) 0.0530(17) Uani 1 1 d . . . . .
H32 H 0.754607 0.905349 0.568555 0.064 Uiso 1 1 calc R . . . .
C29 C 0.8218(9) 0.9053(3) 0.2460(5) 0.069(2) Uani 1 1 d . . . . .
H29 H 0.841926 0.871221 0.271902 0.083 Uiso 1 1 calc R . . . .
C23 C 0.7895(6) 0.9243(2) 0.4064(4) 0.0451(14) Uani 1 1 d . . . . .
C24 C 0.7926(7) 0.9409(2) 0.3202(5) 0.0510(16) Uani 1 1 d . . . . .
C25 C 0.7652(7) 0.9929(3) 0.2980(5) 0.0571(17) Uani 1 1 d . . . . .
H25 H 0.768027 1.004747 0.240926 0.069 Uiso 1 1 calc R . . . .
C15 C 0.6705(6) 0.6300(2) 0.3788(5) 0.0549(17) Uani 1 1 d . . . . .
H15 H 0.647606 0.602623 0.411914 0.066 Uiso 1 1 calc R . . . .
C20 C 0.7515(8) 0.6727(3) 0.5236(5) 0.065(2) Uani 1 1 d . . . . .
H20 H 0.790769 0.705350 0.544411 0.078 Uiso 1 1 calc R . . . .
C14 C 0.6519(7) 0.6266(3) 0.2886(5) 0.0596(19) Uani 1 1 d . . . . .
H14 H 0.614819 0.597409 0.260611 0.072 Uiso 1 1 calc R . . . .
C18 C 0.7216(7) 0.7508(3) 0.1235(5) 0.0615(18) Uani 1 1 d . . . . .
H18A H 0.758770 0.723424 0.094934 0.092 Uiso 1 1 calc GR . . . .
H18B H 0.733418 0.782823 0.094537 0.092 Uiso 1 1 calc GR . . . .
H18C H 0.634925 0.744285 0.119644 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.7340(7) 1.0263(3) 0.3614(5) 0.0603(18) Uani 1 1 d . . . . .
H26 H 0.715663 1.060441 0.346570 0.072 Uiso 1 1 calc R . . . .
C45 C 0.6557(7) 0.8023(3) 0.6305(5) 0.0580(18) Uani 1 1 d . . . . .
H45A H 0.598028 0.775340 0.607743 0.070 Uiso 1 1 calc R . . . .
H45B H 0.609871 0.833744 0.636082 0.070 Uiso 1 1 calc R . . . .
C19 C 0.9194(6) 0.7548(4) 0.2207(5) 0.066(2) Uani 1 1 d . . . . .
H19A H 0.960474 0.763131 0.279503 0.099 Uiso 1 1 calc GR . . . .
H19B H 0.939068 0.780250 0.179705 0.099 Uiso 1 1 calc GR . . . .
H19C H 0.946349 0.721577 0.204059 0.099 Uiso 1 1 calc GR . . . .
C21 C 0.6352(9) 0.6660(4) 0.5650(6) 0.080(3) Uani 1 1 d . . . . .
H21A H 0.576299 0.692059 0.542744 0.120 Uiso 1 1 calc GR . . . .
H21B H 0.655966 0.668959 0.628394 0.120 Uiso 1 1 calc GR . . . .
H21C H 0.600278 0.632596 0.549986 0.120 Uiso 1 1 calc GR . . . .
C33 C 0.8695(9) 0.9603(4) 0.6297(6) 0.091(3) Uani 1 1 d . . . . .
H33A H 0.941229 0.944783 0.612555 0.136 Uiso 1 1 calc GR . . . .
H33B H 0.863044 0.950017 0.689132 0.136 Uiso 1 1 calc GR . . . .
H33C H 0.876493 0.997120 0.627279 0.136 Uiso 1 1 calc GR . . . .
C22 C 0.8395(9) 0.6289(3) 0.5565(6) 0.081(2) Uani 1 1 d . . . . .
H22A H 0.798468 0.596562 0.543033 0.121 Uiso 1 1 calc GR . . . .
H22B H 0.864752 0.631901 0.619587 0.121 Uiso 1 1 calc GR . . . .
H22C H 0.910720 0.630717 0.527770 0.121 Uiso 1 1 calc GR . . . .
C30 C 0.9313(10) 0.9235(4) 0.2048(7) 0.097(3) Uani 1 1 d . . . . .
H30A H 0.953535 0.897270 0.166064 0.145 Uiso 1 1 calc GR . . . .
H30B H 1.000095 0.930318 0.250899 0.145 Uiso 1 1 calc GR . . . .
H30C H 0.909401 0.954409 0.171392 0.145 Uiso 1 1 calc GR . . . .
C34 C 0.6375(9) 0.9611(4) 0.5978(7) 0.093(3) Uani 1 1 d . . . . .
H34A H 0.634076 0.998016 0.596543 0.140 Uiso 1 1 calc GR . . . .
H34B H 0.637023 0.949229 0.657282 0.140 Uiso 1 1 calc GR . . . .
H34C H 0.567170 0.947380 0.559116 0.140 Uiso 1 1 calc GR . . . .
C1 C 0.4359(8) 0.7636(3) 0.4208(5) 0.0639(19) Uani 1 1 d . . . . .
C40 C 0.2077(13) 0.5960(5) 0.3970(10) 0.120(4) Uani 1 1 d . . . . .
H40 H 0.175143 0.629048 0.398005 0.144 Uiso 1 1 calc R . . . .
C39 C 0.3383(17) 0.5891(7) 0.4232(12) 0.152(6) Uani 1 1 d . . . . .
H39 H 0.387294 0.617037 0.444629 0.183 Uiso 1 1 calc R . . . .
C38 C 0.3925(19) 0.5412(7) 0.4170(13) 0.177(8) Uani 1 1 d . . . . .
H38 H 0.477028 0.536030 0.432930 0.213 Uiso 1 1 calc R . . . .
C35 C 0.1335(14) 0.5582(6) 0.3720(11) 0.130(5) Uani 1 1 d . . . . .
C41 C 0.0031(12) 0.5664(8) 0.3423(12) 0.185(9) Uani 1 1 d . . . . .
H41A H -0.035250 0.576170 0.391926 0.277 Uiso 1 1 calc GR . . . .
H41B H -0.033857 0.535175 0.316773 0.277 Uiso 1 1 calc GR . . . .
H41C H -0.008332 0.593252 0.298565 0.277 Uiso 1 1 calc GR . . . .
C36 C 0.1855(15) 0.5118(6) 0.3629(10) 0.133(5) Uani 1 1 d . . . . .
H36 H 0.134346 0.484707 0.340250 0.160 Uiso 1 1 calc R . . . .
C37 C 0.3131(16) 0.5022(7) 0.3859(15) 0.194(10) Uani 1 1 d . . . . .
H37 H 0.343525 0.469200 0.379950 0.233 Uiso 1 1 calc R . . . .
O3 O 0.5026(5) 0.9398(2) 0.3226(4) 0.0769(16) 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
Cr1 Al1 2.557(2) . ?
Cr1 C2 1.863(7) . ?
Cr1 C3 1.881(8) . ?
Cr1 C5 1.825(8) . ?
Cr1 C4 1.863(7) . ?
Cr1 C1 1.878(9) . ?
Al1 O6 1.986(5) . ?
Al1 N1 1.952(5) . ?
Al1 N2 1.934(5) . ?
O6 C42 1.475(8) . ?
O6 C45 1.468(7) . ?
N1 C11 1.482(8) . ?
N1 C7 1.329(8) . ?
O2 C2 1.144(8) . ?
N2 C9 1.345(8) . ?
N2 C23 1.454(7) . ?
O4 C4 1.166(9) . ?
C28 C27 1.409(9) . ?
C28 C32 1.516(9) . ?
C28 C23 1.410(9) . ?
C11 C12 1.399(9) . ?
C11 C16 1.407(9) . ?
O5 C5 1.157(10) . ?
C7 C6 1.519(8) . ?
C7 C8 1.389(9) . ?
C27 C26 1.364(10) . ?
C9 C10 1.495(9) . ?
C9 C8 1.394(9) . ?
O1 C1 1.130(10) . ?
C31 C29 1.524(13) . ?
C43 C44 1.517(10) . ?
C43 C42 1.514(9) . ?
C12 C13 1.403(9) . ?
C12 C17 1.522(10) . ?
C3 O3 1.165(10) . ?
C16 C15 1.395(9) . ?
C16 C20 1.524(10) . ?
C44 C45 1.506(11) . ?
C13 C14 1.384(11) . ?
C17 C18 1.499(10) . ?
C17 C19 1.520(9) . ?
C32 C33 1.516(12) . ?
C32 C34 1.523(10) . ?
C29 C24 1.537(9) . ?
C29 C30 1.523(12) . ?
C23 C24 1.392(9) . ?
C24 C25 1.414(9) . ?
C25 C26 1.384(10) . ?
C15 C14 1.363(10) . ?
C20 C21 1.527(11) . ?
C20 C22 1.523(12) . ?
C40 C39 1.44(2) . ?
C40 C35 1.294(18) . ?
C39 C38 1.39(2) . ?
C38 C37 1.37(2) . ?
C35 C41 1.445(19) . ?
C35 C36 1.351(19) . ?
C36 C37 1.41(2) . ?

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
C2 Cr1 Al1 85.9(2) . . ?
C2 Cr1 C3 89.6(3) . . ?
C2 Cr1 C4 179.6(3) . . ?
C2 Cr1 C1 90.4(3) . . ?
C3 Cr1 Al1 89.8(2) . . ?
C5 Cr1 Al1 175.7(2) . . ?
C5 Cr1 C2 90.1(3) . . ?
C5 Cr1 C3 88.4(4) . . ?
C5 Cr1 C4 89.8(4) . . ?
C5 Cr1 C1 89.6(4) . . ?
C4 Cr1 Al1 94.2(3) . . ?
C4 Cr1 C3 90.8(3) . . ?
C4 Cr1 C1 89.3(3) . . ?
C1 Cr1 Al1 92.2(3) . . ?
C1 Cr1 C3 178.0(4) . . ?
O6 Al1 Cr1 113.98(13) . . ?
N1 Al1 Cr1 127.07(18) . . ?
N1 Al1 O6 94.8(2) . . ?
N2 Al1 Cr1 124.00(17) . . ?
N2 Al1 O6 95.7(2) . . ?
N2 Al1 N1 93.9(2) . . ?
C42 O6 Al1 127.8(3) . . ?
C45 O6 Al1 123.4(4) . . ?
C45 O6 C42 108.7(5) . . ?
C11 N1 Al1 121.7(4) . . ?
C7 N1 Al1 121.2(4) . . ?
C7 N1 C11 117.0(5) . . ?
C9 N2 Al1 122.4(4) . . ?
C9 N2 C23 115.8(5) . . ?
C23 N2 Al1 121.8(4) . . ?
C27 C28 C32 118.5(6) . . ?
C27 C28 C23 117.5(6) . . ?
C23 C28 C32 124.1(6) . . ?
C12 C11 N1 116.7(5) . . ?
C12 C11 C16 122.7(6) . . ?
C16 C11 N1 120.6(6) . . ?
N1 C7 C6 120.7(6) . . ?
N1 C7 C8 123.4(5) . . ?
C8 C7 C6 115.9(6) . . ?
C26 C27 C28 121.7(6) . . ?
N2 C9 C10 121.6(5) . . ?
N2 C9 C8 122.5(5) . . ?
C8 C9 C10 115.9(6) . . ?
C42 C43 C44 102.9(6) . . ?
O2 C2 Cr1 173.5(6) . . ?
C11 C12 C13 116.2(6) . . ?
C11 C12 C17 124.1(6) . . ?
C13 C12 C17 119.5(6) . . ?
O3 C3 Cr1 171.2(7) . . ?
O5 C5 Cr1 177.7(8) . . ?
C11 C16 C20 124.3(6) . . ?
C15 C16 C11 117.7(6) . . ?
C15 C16 C20 117.9(6) . . ?
C45 C44 C43 102.3(6) . . ?
O6 C42 C43 105.1(5) . . ?
C7 C8 C9 127.9(6) . . ?
O4 C4 Cr1 173.5(8) . . ?
C14 C13 C12 121.8(7) . . ?
C18 C17 C12 114.0(6) . . ?
C18 C17 C19 106.7(5) . . ?
C19 C17 C12 113.9(6) . . ?
C28 C32 C34 112.1(7) . . ?
C33 C32 C28 112.4(6) . . ?
C33 C32 C34 111.6(8) . . ?
C31 C29 C24 110.0(7) . . ?
C30 C29 C31 109.9(7) . . ?
C30 C29 C24 113.2(7) . . ?
C28 C23 N2 119.0(6) . . ?
C24 C23 N2 119.6(5) . . ?
C24 C23 C28 121.3(6) . . ?
C23 C24 C29 123.6(6) . . ?
C23 C24 C25 119.0(6) . . ?
C25 C24 C29 117.5(6) . . ?
C26 C25 C24 119.9(7) . . ?
C14 C15 C16 121.1(6) . . ?
C16 C20 C21 112.2(7) . . ?
C22 C20 C16 111.1(7) . . ?
C22 C20 C21 107.8(7) . . ?
C15 C14 C13 120.3(6) . . ?
C27 C26 C25 120.6(7) . . ?
O6 C45 C44 105.5(6) . . ?
O1 C1 Cr1 174.5(8) . . ?
C35 C40 C39 122.6(14) . . ?
C38 C39 C40 120.9(16) . . ?
C37 C38 C39 116(2) . . ?
C40 C35 C41 121.6(16) . . ?
C40 C35 C36 116.9(15) . . ?
C36 C35 C41 120.9(15) . . ?
C35 C36 C37 123.5(16) . . ?
C38 C37 C36 120.4(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.752
_oxdiff_exptl_absorpt_empirical_full_min 0.562
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2071012'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.14330060.v1 2021
loop_
_audit_author_name
_audit_author_address
'Richard Y Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2019-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H48 Al Mn N2 O2'
_chemical_formula_sum            'C37 H48 Al Mn N2 O2'
_chemical_formula_weight         634.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H48 N2 O2 Mn Al'
_chemical_oxdiff_usercomment     RK235
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.86240(19)
_cell_length_b                   20.6632(3)
_cell_length_c                   18.2680(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.2925(17)
_cell_angle_gamma                90
_cell_volume                     3335.95(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3454
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      73.0350
_cell_measurement_theta_min      4.8250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.733
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -13 3 0.0323
0 13 -1 0.0411
-5 5 -4 0.0772
4 -8 4 0.0501
4 10 2 0.0684
0 -13 -1 0.0104
0 13 1 0.0390
-3 5 -8 0.0612
-5 3 5 0.0894
1 -4 11 0.0725
5 -3 -4 0.1020

_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.049
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0008 -12.9942 2.9941 0.2766 0.9085 0.3537
0.0011 12.9969 -0.9943 -0.0580 -0.8720 -0.4274
-5.0006 5.0089 -3.9971 0.0493 0.0456 -1.0261
4.0002 -8.0060 3.9959 0.0154 0.2247 0.9702
4.0017 9.9896 2.0038 -0.1111 -0.9737 0.3562
-0.0014 -12.9975 -1.0054 -0.0921 0.9011 0.3549
0.0014 12.9975 1.0054 0.0921 -0.9011 -0.3549
-3.0011 5.0033 -7.9966 -0.3880 -0.0275 -0.8787
-4.9993 3.0118 5.0008 0.7219 0.0510 -0.6399
1.0016 -3.9983 10.9967 0.7515 0.0470 0.6650
4.9995 -3.0115 -4.0009 -0.6469 -0.0655 0.6761

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10583
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.285
_diffrn_reflns_theta_min         4.855
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00 117.00   1.00    9.27    --   42.36  38.00 -30.00   98
  2  ω     56.00 174.00   1.00   52.03    --  105.13  15.00 -30.00  118
  3  ω     76.00 177.00   1.00   52.03    --  105.13  61.00-150.00  101
  4  ω     33.00 134.00   1.00   52.03    --  105.13 -61.00-150.00  101
  5  ω    -26.00  72.00   1.00    9.27    --   42.36 -77.00 150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0685582000
_diffrn_orient_matrix_UB_12      0.0012847000
_diffrn_orient_matrix_UB_13      0.0750490000
_diffrn_orient_matrix_UB_21      -0.0658138000
_diffrn_orient_matrix_UB_22      -0.0681952000
_diffrn_orient_matrix_UB_23      -0.0145249000
_diffrn_orient_matrix_UB_31      0.1460718000
_diffrn_orient_matrix_UB_32      -0.0301237000
_diffrn_orient_matrix_UB_33      0.0362125000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5120
_reflns_number_total             6343
_reflns_odcompleteness_completeness 98.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.020
_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)+(0.0574P)²+0.3900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C20(H20), C32(H32), C35(H35)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C3(H3), C17(H17), C29(H29), C16(H16), C30(H30), C11(H11), C4(H4),
 C28(H28), C5(H5), C7(H7)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C9(H9A,H9B,H9C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C36(H36A,H36B,H36C), C8(H8A,
 H8B,H8C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.16606(4) 0.75929(2) 0.26241(2) 0.02803(11) Uani 1 1 d . . . . .
Al1 Al 0.33360(7) 0.74817(3) 0.36469(3) 0.02409(14) Uani 1 1 d . . . . .
O003 O 0.0944(3) 0.62123(9) 0.25032(13) 0.0589(6) Uani 1 1 d . . . . .
N2 N 0.4359(2) 0.80983(8) 0.42928(9) 0.0238(3) Uani 1 1 d . . . . .
N1 N 0.4199(2) 0.67560(8) 0.41701(9) 0.0253(4) Uani 1 1 d . . . . .
O006 O 0.4213(3) 0.74826(11) 0.16972(12) 0.0591(6) Uani 1 1 d . . . . .
C26 C 0.3478(3) 0.61357(10) 0.40138(11) 0.0280(4) Uani 1 1 d . . . . .
C18 C 0.3980(3) 0.98210(11) 0.36838(13) 0.0370(5) Uani 1 1 d . . . . .
H18 H 0.445130 1.011675 0.339223 0.044 Uiso 1 1 calc R . . . .
C14 C 0.3837(2) 0.87630(9) 0.42179(11) 0.0250(4) Uani 1 1 d . . . . .
C19 C 0.4597(3) 0.92006(10) 0.37899(11) 0.0285(4) Uani 1 1 d . . . . .
C3 C 0.0900(3) 0.84395(11) 0.20474(14) 0.0415(6) Uani 1 1 d . . . . .
H3 H 0.142675 0.863059 0.168239 0.050 Uiso 1 1 calc R . . . .
C17 C 0.2685(3) 0.99989(11) 0.40051(14) 0.0394(5) Uani 1 1 d . . . . .
H17 H 0.228484 1.041089 0.392381 0.047 Uiso 1 1 calc R . . . .
C31 C 0.4078(3) 0.57030(11) 0.35202(12) 0.0329(5) Uani 1 1 d . . . . .
C27 C 0.2145(3) 0.59959(11) 0.43595(13) 0.0356(5) Uani 1 1 d . . . . .
C29 C 0.2029(3) 0.49667(12) 0.37203(15) 0.0460(6) Uani 1 1 d . . . . .
H29 H 0.154244 0.457391 0.362224 0.055 Uiso 1 1 calc R . . . .
C15 C 0.2524(3) 0.89419(11) 0.45634(11) 0.0294(4) Uani 1 1 d . . . . .
C16 C 0.1976(3) 0.95684(11) 0.44487(13) 0.0357(5) Uani 1 1 d . . . . .
H16 H 0.111923 0.969976 0.467337 0.043 Uiso 1 1 calc R . . . .
C23 C 0.6045(3) 0.90314(11) 0.34346(12) 0.0339(5) Uani 1 1 d . . . . .
H23 H 0.640130 0.861195 0.362905 0.041 Uiso 1 1 calc R . . . .
C20 C 0.1723(3) 0.84650(12) 0.50382(12) 0.0339(5) Uani 1 1 d . . . . .
H20 H 0.168191 0.804849 0.478086 0.041 Uiso 1 1 calc R . . . .
C30 C 0.3325(3) 0.51175(11) 0.33840(14) 0.0421(6) Uani 1 1 d . . . . .
H30 H 0.370566 0.482287 0.305972 0.051 Uiso 1 1 calc R . . . .
C32 C 0.1471(3) 0.64641(12) 0.48909(15) 0.0426(6) Uani 1 1 d . . . . .
H32 H 0.209117 0.685724 0.490668 0.051 Uiso 1 1 calc R . . . .
C12 C 0.5304(3) 0.67716(10) 0.47137(11) 0.0277(4) Uani 1 1 d . . . . .
C6 C -0.0743(3) 0.77958(12) 0.26262(14) 0.0406(5) Uani 1 1 d . . . . .
C10 C 0.5458(2) 0.79706(10) 0.48166(11) 0.0272(4) Uani 1 1 d . . . . .
C13 C 0.5848(3) 0.61514(11) 0.50799(13) 0.0379(5) Uani 1 1 d . . . . .
H13A H 0.510705 0.600046 0.539711 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.678738 0.622867 0.536330 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.599688 0.583023 0.471246 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.5955(2) 0.73430(11) 0.49836(11) 0.0289(4) Uani 1 1 d . . . . .
H11 H 0.680873 0.730371 0.530878 0.035 Uiso 1 1 calc R . . . .
C35 C 0.5511(3) 0.58483(12) 0.31396(14) 0.0422(6) Uani 1 1 d . . . . .
H35 H 0.589757 0.626953 0.331418 0.051 Uiso 1 1 calc R . . . .
C4 C 0.1086(3) 0.85880(11) 0.28021(14) 0.0404(6) Uani 1 1 d . . . . .
H4 H 0.174894 0.889089 0.302324 0.048 Uiso 1 1 calc R . . . .
C28 C 0.1451(3) 0.54022(12) 0.42054(15) 0.0429(6) Uani 1 1 d . . . . .
H28 H 0.057992 0.529493 0.443259 0.052 Uiso 1 1 calc R . . . .
C22 C 0.2569(3) 0.83539(15) 0.57924(14) 0.0462(6) Uani 1 1 d . . . . .
H22A H 0.353069 0.815620 0.572893 0.069 Uiso 1 1 calc GR . . . .
H22B H 0.198156 0.807471 0.608047 0.069 Uiso 1 1 calc GR . . . .
H22C H 0.272323 0.876126 0.603939 0.069 Uiso 1 1 calc GR . . . .
C5 C 0.0073(3) 0.81892(12) 0.31590(13) 0.0399(5) Uani 1 1 d . . . . .
H5 H -0.004214 0.818455 0.366081 0.048 Uiso 1 1 calc R . . . .
C9 C 0.6192(3) 0.85147(11) 0.52618(13) 0.0339(5) Uani 1 1 d . . . . .
H9A H 0.689959 0.873471 0.497610 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.671360 0.834237 0.569831 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.542948 0.881383 0.539454 0.051 Uiso 1 1 calc GR . . . .
C24 C 0.5760(3) 0.89668(15) 0.26007(14) 0.0468(6) Uani 1 1 d . . . . .
H24A H 0.498761 0.864869 0.248871 0.070 Uiso 1 1 calc GR . . . .
H24B H 0.667696 0.883500 0.239482 0.070 Uiso 1 1 calc GR . . . .
H24C H 0.543739 0.937618 0.239571 0.070 Uiso 1 1 calc GR . . . .
C1 C 0.1294(3) 0.67489(12) 0.25804(13) 0.0391(5) Uani 1 1 d . . . . .
C25 C 0.7295(3) 0.95309(13) 0.36172(15) 0.0435(6) Uani 1 1 d . . . . .
H25A H 0.701692 0.993554 0.338674 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.822533 0.938019 0.343998 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.742592 0.958982 0.413940 0.065 Uiso 1 1 calc GR . . . .
C7 C -0.0212(3) 0.79551(11) 0.19353(14) 0.0398(6) Uani 1 1 d . . . . .
H7 H -0.054108 0.777177 0.148650 0.048 Uiso 1 1 calc R . . . .
C21 C 0.0098(3) 0.86559(15) 0.51642(15) 0.0483(6) Uani 1 1 d . . . . .
H21A H 0.010442 0.903160 0.547350 0.072 Uiso 1 1 calc GR . . . .
H21B H -0.039077 0.830494 0.539679 0.072 Uiso 1 1 calc GR . . . .
H21C H -0.044152 0.875113 0.470133 0.072 Uiso 1 1 calc GR . . . .
C36 C 0.5157(4) 0.58933(16) 0.23101(16) 0.0559(8) Uani 1 1 d . . . . .
H36A H 0.476258 0.548674 0.212780 0.084 Uiso 1 1 calc GR . . . .
H36B H 0.606565 0.599442 0.207874 0.084 Uiso 1 1 calc GR . . . .
H36C H 0.442044 0.622719 0.220239 0.084 Uiso 1 1 calc GR . . . .
C8 C -0.2004(4) 0.73459(16) 0.2767(2) 0.0592(8) Uani 1 1 d . . . . .
H8A H -0.181628 0.693060 0.255680 0.089 Uiso 1 1 calc GR . . . .
H8B H -0.293916 0.751720 0.254896 0.089 Uiso 1 1 calc GR . . . .
H8C H -0.206900 0.730028 0.328697 0.089 Uiso 1 1 calc GR . . . .
C33 C -0.0119(4) 0.6656(2) 0.4623(2) 0.0753(11) Uani 1 1 d . . . . .
H33A H -0.012374 0.681735 0.413030 0.113 Uiso 1 1 calc GR . . . .
H33B H -0.047285 0.698767 0.493664 0.113 Uiso 1 1 calc GR . . . .
H33C H -0.077147 0.628601 0.463311 0.113 Uiso 1 1 calc GR . . . .
C37 C 0.6753(4) 0.53449(19) 0.33094(18) 0.0636(9) Uani 1 1 d . . . . .
H37A H 0.694108 0.530192 0.383153 0.095 Uiso 1 1 calc GR . . . .
H37B H 0.766308 0.548105 0.310053 0.095 Uiso 1 1 calc GR . . . .
H37C H 0.643402 0.493557 0.310281 0.095 Uiso 1 1 calc GR . . . .
C2 C 0.3231(3) 0.75185(12) 0.20948(14) 0.0402(5) Uani 1 1 d . . . . .
C34 C 0.1510(5) 0.61973(18) 0.56679(17) 0.0673(9) Uani 1 1 d . . . . .
H34A H 0.093307 0.580421 0.566875 0.101 Uiso 1 1 calc GR . . . .
H34B H 0.108373 0.650923 0.598272 0.101 Uiso 1 1 calc GR . . . .
H34C H 0.253867 0.611012 0.584267 0.101 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Al1 2.3094(7) . ?
Mn1 C3 2.126(2) . ?
Mn1 C6 2.171(3) . ?
Mn1 C4 2.149(2) . ?
Mn1 C5 2.158(2) . ?
Mn1 C1 1.775(2) . ?
Mn1 C7 2.141(2) . ?
Mn1 C2 1.760(3) . ?
Al1 N2 1.9177(18) . ?
Al1 N1 1.9075(18) . ?
O003 C1 1.157(3) . ?
N2 C14 1.452(3) . ?
N2 C10 1.339(3) . ?
N1 C26 1.451(3) . ?
N1 C12 1.342(3) . ?
O006 C2 1.177(3) . ?
C26 C31 1.403(3) . ?
C26 C27 1.411(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(3) . ?
C18 C17 1.377(4) . ?
C14 C19 1.401(3) . ?
C14 C15 1.414(3) . ?
C19 C23 1.521(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.410(4) . ?
C3 C7 1.409(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.386(4) . ?
C31 C30 1.395(3) . ?
C31 C35 1.522(3) . ?
C27 C32 1.524(3) . ?
C27 C28 1.392(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(4) . ?
C29 C28 1.388(4) . ?
C15 C16 1.393(3) . ?
C15 C20 1.523(3) . ?
C16 H16 0.9300 . ?
C23 H23 0.9800 . ?
C23 C24 1.531(3) . ?
C23 C25 1.533(3) . ?
C20 H20 0.9800 . ?
C20 C22 1.536(3) . ?
C20 C21 1.527(3) . ?
C30 H30 0.9300 . ?
C32 H32 0.9800 . ?
C32 C33 1.510(4) . ?
C32 C34 1.521(4) . ?
C12 C13 1.508(3) . ?
C12 C11 1.388(3) . ?
C6 C5 1.423(4) . ?
C6 C7 1.418(4) . ?
C6 C8 1.491(4) . ?
C10 C11 1.396(3) . ?
C10 C9 1.507(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11 0.9300 . ?
C35 H35 0.9800 . ?
C35 C36 1.527(4) . ?
C35 C37 1.529(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(4) . ?
C28 H28 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C5 H5 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C7 H7 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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 Mn1 Al1 130.07(7) . . ?
C3 Mn1 C6 64.36(11) . . ?
C3 Mn1 C4 38.52(10) . . ?
C3 Mn1 C5 63.98(10) . . ?
C3 Mn1 C7 38.56(10) . . ?
C6 Mn1 Al1 126.10(7) . . ?
C4 Mn1 Al1 96.78(7) . . ?
C4 Mn1 C6 64.61(10) . . ?
C4 Mn1 C5 38.31(11) . . ?
C5 Mn1 Al1 95.28(7) . . ?
C5 Mn1 C6 38.38(10) . . ?
C1 Mn1 Al1 92.47(8) . . ?
C1 Mn1 C3 137.41(11) . . ?
C1 Mn1 C6 90.77(11) . . ?
C1 Mn1 C4 154.47(12) . . ?
C1 Mn1 C5 117.25(12) . . ?
C1 Mn1 C7 100.70(11) . . ?
C7 Mn1 Al1 158.95(7) . . ?
C7 Mn1 C6 38.39(10) . . ?
C7 Mn1 C4 64.69(9) . . ?
C7 Mn1 C5 64.13(9) . . ?
C2 Mn1 Al1 87.06(9) . . ?
C2 Mn1 C3 91.96(12) . . ?
C2 Mn1 C6 146.54(11) . . ?
C2 Mn1 C4 111.90(12) . . ?
C2 Mn1 C5 150.20(11) . . ?
C2 Mn1 C1 92.25(12) . . ?
C2 Mn1 C7 108.54(11) . . ?
N2 Al1 Mn1 132.65(6) . . ?
N1 Al1 Mn1 133.88(6) . . ?
N1 Al1 N2 93.46(8) . . ?
C14 N2 Al1 115.95(13) . . ?
C10 N2 Al1 126.42(15) . . ?
C10 N2 C14 117.58(17) . . ?
C26 N1 Al1 116.20(14) . . ?
C12 N1 Al1 126.52(15) . . ?
C12 N1 C26 116.95(17) . . ?
C31 C26 N1 120.5(2) . . ?
C31 C26 C27 121.9(2) . . ?
C27 C26 N1 117.66(19) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(2) . . ?
C19 C14 N2 120.01(18) . . ?
C19 C14 C15 121.77(19) . . ?
C15 C14 N2 118.18(18) . . ?
C18 C19 C23 119.0(2) . . ?
C14 C19 C18 118.0(2) . . ?
C14 C19 C23 123.08(19) . . ?
Mn1 C3 H3 123.2 . . ?
C4 C3 Mn1 71.63(13) . . ?
C4 C3 H3 125.5 . . ?
C7 C3 Mn1 71.32(14) . . ?
C7 C3 H3 125.5 . . ?
C7 C3 C4 109.0(2) . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.5(2) . . ?
C16 C17 H17 119.8 . . ?
C26 C31 C35 122.5(2) . . ?
C30 C31 C26 117.9(2) . . ?
C30 C31 C35 119.6(2) . . ?
C26 C27 C32 122.4(2) . . ?
C28 C27 C26 117.5(2) . . ?
C28 C27 C32 120.0(2) . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.9(2) . . ?
C28 C29 H29 120.1 . . ?
C14 C15 C20 121.27(19) . . ?
C16 C15 C14 117.7(2) . . ?
C16 C15 C20 121.0(2) . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C19 C23 H23 108.0 . . ?
C19 C23 C24 111.3(2) . . ?
C19 C23 C25 111.8(2) . . ?
C24 C23 H23 108.0 . . ?
C24 C23 C25 109.7(2) . . ?
C25 C23 H23 108.0 . . ?
C15 C20 H20 107.3 . . ?
C15 C20 C22 113.0(2) . . ?
C15 C20 C21 113.8(2) . . ?
C22 C20 H20 107.3 . . ?
C21 C20 H20 107.3 . . ?
C21 C20 C22 107.81(19) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 C31 121.3(2) . . ?
C29 C30 H30 119.3 . . ?
C27 C32 H32 107.4 . . ?
C33 C32 C27 111.2(3) . . ?
C33 C32 H32 107.4 . . ?
C33 C32 C34 110.7(3) . . ?
C34 C32 C27 112.4(2) . . ?
C34 C32 H32 107.4 . . ?
N1 C12 C13 119.9(2) . . ?
N1 C12 C11 122.96(19) . . ?
C11 C12 C13 117.0(2) . . ?
C5 C6 Mn1 70.33(15) . . ?
C5 C6 C8 125.9(3) . . ?
C7 C6 Mn1 69.67(15) . . ?
C7 C6 C5 106.9(2) . . ?
C7 C6 C8 127.0(3) . . ?
C8 C6 Mn1 128.9(2) . . ?
N2 C10 C11 122.7(2) . . ?
N2 C10 C9 120.01(19) . . ?
C11 C10 C9 117.31(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C11 C10 126.6(2) . . ?
C12 C11 H11 116.7 . . ?
C10 C11 H11 116.7 . . ?
C31 C35 H35 108.0 . . ?
C31 C35 C36 110.4(2) . . ?
C31 C35 C37 112.7(2) . . ?
C36 C35 H35 108.0 . . ?
C36 C35 C37 109.5(2) . . ?
C37 C35 H35 108.0 . . ?
Mn1 C4 H4 124.1 . . ?
C3 C4 Mn1 69.85(13) . . ?
C3 C4 H4 126.5 . . ?
C3 C4 C5 107.0(2) . . ?
C5 C4 Mn1 71.21(13) . . ?
C5 C4 H4 126.5 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Mn1 C5 H5 124.3 . . ?
C6 C5 Mn1 71.29(14) . . ?
C6 C5 H5 125.5 . . ?
C4 C5 Mn1 70.48(14) . . ?
C4 C5 C6 109.0(2) . . ?
C4 C5 H5 125.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O003 C1 Mn1 173.6(2) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Mn1 C7 H7 123.6 . . ?
C3 C7 Mn1 70.12(14) . . ?
C3 C7 C6 108.1(2) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 Mn1 71.94(14) . . ?
C6 C7 H7 126.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O006 C2 Mn1 175.1(2) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.171
_oxdiff_exptl_absorpt_empirical_full_min 0.868
####################################################################### 
# 
# 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_3e
_database_code_depnum_ccdc_archive 'CCDC 2071015'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.14330060.v1 2021
loop_
_audit_author_name
_audit_author_address
'Richard Y Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H92 Al2 Co2 N4 O2, 2(C6 H6)'
_chemical_formula_sum            'C82 H104 Al2 Co2 N4 O2'
_chemical_formula_weight         1349.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C82 H104 Al2 Co2 N4 O2'
_chemical_oxdiff_usercomment     RK169
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1004(2)
_cell_length_b                   24.5243(3)
_cell_length_c                   12.29286(17)
_cell_angle_alpha                90
_cell_angle_beta                 111.8523(19)
_cell_angle_gamma                90
_cell_volume                     3665.66(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4737
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      72.9720
_cell_measurement_theta_min      4.0510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.145
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 5 0 0.0364
7 -5 0 0.0364
-1 16 0 0.0312
1 -16 0 0.0312
1 -2 -8 0.2068
-2 2 8 0.3278

_exptl_crystal_size_max          0.581
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.062
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.9940 4.9969 0.0010 0.2252 0.9087 0.0860
6.9940 -4.9969 -0.0010 -0.2252 -0.9087 -0.0860
-0.9968 15.9868 -0.0013 -0.7530 0.6679 -0.1099
0.9968 -15.9868 0.0013 0.7530 -0.6679 0.1099
0.9972 -1.9987 -7.9948 0.0669 0.1100 1.0385
-1.9965 1.9989 7.9950 0.0020 -0.0053 -1.0205

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12220
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.385
_diffrn_reflns_theta_min         3.605
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  65.00   1.00    5.86    --   42.23 -57.00  90.00   90
  2  ω     34.00 116.00   1.00   24.55    --  105.13-125.00  90.00   82
  3  ω     37.00 131.00   1.00   24.55    --  105.13 -45.00  60.00   94
  4  ω     64.00 165.00   1.00   24.55    --  105.13  15.00  30.00  101
  5  ω     42.00 118.00   1.00   24.55    --  105.13-125.00 -60.00   76
  6  ω     21.00 110.00   1.00    5.86    --   42.23  57.00-120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0689297000
_diffrn_orient_matrix_UB_12      -0.0514011000
_diffrn_orient_matrix_UB_13      -0.0041122000
_diffrn_orient_matrix_UB_21      -0.1047442000
_diffrn_orient_matrix_UB_22      0.0352463000
_diffrn_orient_matrix_UB_23      -0.0356344000
_diffrn_orient_matrix_UB_31      -0.0180334000
_diffrn_orient_matrix_UB_32      -0.0080084000
_diffrn_orient_matrix_UB_33      -0.1301419000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5595
_reflns_number_total             7023
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.032
_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)+(0.0408P)²+2.0503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C41 \\sim C37 \\sim C36 \\sim C40 \\sim C38 \\sim C39 \\sim C141 \\sim C136
\\sim C140 \\sim C137 \\sim C139 \\sim C138: within 1A with sigma of 0.01 and
sigma for terminal atoms of 0.01
3. Others
 Sof(C136)=Sof(H136)=Sof(C137)=Sof(H137)=Sof(C138)=Sof(H138)=Sof(C139)=
 Sof(H139)=Sof(C140)=Sof(H140)=Sof(C141)=Sof(H141)=1-FVAR(1)
 Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C33(H33), C30(H30), C21(H21), C18(H18)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C9(H9), C14(H14), C26(H26), C4(H4), C2(H2), C27(H27),
 C28(H28), C3(H3), C15(H15), C16(H16), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C136(H136), C137(H137), C138(H138), C139(H139), C140(H140),
  C141(H141)
4.c Fitted hexagon refined as free rotating group:
 C36(C37,C38,C39,C40,C41), C136(C137,C138,C139,C140,C141)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C35(H35A,H35B,H35C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C32(H32A,H32B,H32C), C7(H7A,H7B,H7C), C31(H31A,
 H31B,H31C), C19(H19A,H19B,H19C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.45328(3) 0.04745(2) 0.69598(3) 0.02553(10) Uani 1 1 d . . . . .
Al1 Al 0.44434(5) 0.02676(3) 0.32081(5) 0.02119(14) Uani 1 1 d . . . . .
O1 O 0.43740(15) 0.04963(7) 0.45749(14) 0.0329(4) Uani 1 1 d . . . . .
N2 N 0.29077(16) 0.02367(8) 0.22281(16) 0.0261(4) Uani 1 1 d . . . . .
N1 N 0.47777(16) 0.09457(8) 0.26465(16) 0.0236(4) Uani 1 1 d . . . . .
C10 C 0.4275(2) 0.10330(9) 0.14909(19) 0.0260(5) Uani 1 1 d . . . . .
C6 C 0.4318(2) 0.02776(12) 0.8533(2) 0.0384(6) Uani 1 1 d . . . . .
H6 H 0.433241 -0.007417 0.882079 0.046 Uiso 1 1 calc R . . . .
C12 C 0.5558(2) 0.13570(10) 0.3319(2) 0.0272(5) Uani 1 1 d . . . . .
C5 C 0.5233(2) 0.06278(11) 0.8779(2) 0.0375(6) Uani 1 1 d . . . . .
H5 H 0.595360 0.054718 0.926153 0.045 Uiso 1 1 calc R . . . .
C25 C 0.1372(2) 0.03252(11) 0.2917(2) 0.0371(6) Uani 1 1 d . . . . .
C9 C 0.3355(2) 0.07367(10) 0.07831(19) 0.0289(5) Uani 1 1 d . . . . .
H9 H 0.318915 0.075849 -0.002006 0.035 Uiso 1 1 calc R . . . .
C24 C 0.20319(19) -0.00119(11) 0.2525(2) 0.0299(5) Uani 1 1 d . . . . .
C14 C 0.5882(3) 0.22371(12) 0.4248(3) 0.0464(7) Uani 1 1 d . . . . .
H14 H 0.561883 0.254881 0.448717 0.056 Uiso 1 1 calc R . . . .
C33 C 0.2552(2) -0.09723(11) 0.2055(2) 0.0401(6) Uani 1 1 d . . . . .
H33 H 0.318335 -0.076818 0.202346 0.048 Uiso 1 1 calc R . . . .
C26 C 0.0452(2) 0.00974(13) 0.3056(3) 0.0432(7) Uani 1 1 d . . . . .
H26 H -0.000225 0.031788 0.329595 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4865(3) 0.11233(11) 0.8162(2) 0.0404(6) Uani 1 1 d . . . . .
H4 H 0.529671 0.142545 0.817122 0.048 Uiso 1 1 calc R . . . .
C30 C 0.1615(3) 0.09261(12) 0.3194(3) 0.0497(8) Uani 1 1 d . . . . .
H30 H 0.239239 0.098559 0.333001 0.060 Uiso 1 1 calc R . . . .
C11 C 0.4666(2) 0.14827(11) 0.0898(2) 0.0363(6) Uani 1 1 d . . . . .
H11A H 0.447549 0.183020 0.112840 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.432116 0.144359 0.006313 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.544982 0.145959 0.112646 0.055 Uiso 1 1 calc GR . . . .
C8 C 0.2654(2) 0.04113(10) 0.1133(2) 0.0303(5) Uani 1 1 d . . . . .
C22 C 0.7658(3) 0.09441(16) 0.2266(3) 0.0604(9) Uani 1 1 d . . . . .
H22A H 0.825083 0.119941 0.258365 0.091 Uiso 1 1 calc GR . . . .
H22B H 0.709582 0.110138 0.159362 0.091 Uiso 1 1 calc GR . . . .
H22C H 0.792863 0.061681 0.203889 0.091 Uiso 1 1 calc GR . . . .
C1 C 0.44578(19) 0.04626(9) 0.5611(2) 0.0253(5) Uani 1 1 d . . . . .
C21 C 0.7178(2) 0.08081(12) 0.3195(2) 0.0383(6) Uani 1 1 d . . . . .
H21 H 0.658829 0.054096 0.285628 0.046 Uiso 1 1 calc R . . . .
C18 C 0.3947(3) 0.18927(12) 0.3503(3) 0.0456(7) Uani 1 1 d . . . . .
H18 H 0.355699 0.155837 0.314414 0.055 Uiso 1 1 calc R . . . .
C2 C 0.3373(2) 0.05553(12) 0.7772(2) 0.0397(6) Uani 1 1 d . . . . .
H2 H 0.265668 0.042203 0.748476 0.048 Uiso 1 1 calc R . . . .
C13 C 0.5149(2) 0.18210(10) 0.3698(2) 0.0346(6) Uani 1 1 d . . . . .
C27 C 0.0204(2) -0.04469(13) 0.2843(3) 0.0465(7) Uani 1 1 d . . . . .
H27 H -0.042619 -0.058957 0.291419 0.056 Uiso 1 1 calc R . . . .
C35 C 0.2990(3) -0.14074(13) 0.3004(3) 0.0532(8) Uani 1 1 d . . . . .
H35A H 0.338281 -0.123550 0.374343 0.080 Uiso 1 1 calc GR . . . .
H35B H 0.347560 -0.164718 0.280898 0.080 Uiso 1 1 calc GR . . . .
H35C H 0.238585 -0.161326 0.305486 0.080 Uiso 1 1 calc GR . . . .
C28 C 0.0891(2) -0.07780(13) 0.2526(2) 0.0428(7) Uani 1 1 d . . . . .
H28 H 0.073219 -0.114817 0.241303 0.051 Uiso 1 1 calc R . . . .
C29 C 0.1820(2) -0.05745(11) 0.2369(2) 0.0347(6) Uani 1 1 d . . . . .
C20 C 0.3805(3) 0.19771(14) 0.4670(3) 0.0615(10) Uani 1 1 d . . . . .
H20A H 0.407207 0.166220 0.515722 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.304022 0.202955 0.452989 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.421362 0.229267 0.505624 0.092 Uiso 1 1 calc GR . . . .
C3 C 0.3719(3) 0.10736(12) 0.7530(2) 0.0418(7) Uani 1 1 d . . . . .
H3 H 0.326886 0.133678 0.703746 0.050 Uiso 1 1 calc R . . . .
C23 C 0.8051(2) 0.05480(14) 0.4264(3) 0.0480(7) Uani 1 1 d . . . . .
H23A H 0.831571 0.022007 0.403306 0.072 Uiso 1 1 calc GR . . . .
H23B H 0.773557 0.046215 0.483434 0.072 Uiso 1 1 calc GR . . . .
H23C H 0.865024 0.079808 0.459830 0.072 Uiso 1 1 calc GR . . . .
C32 C 0.1437(3) 0.11010(15) 0.4302(3) 0.0637(9) Uani 1 1 d . . . . .
H32A H 0.067170 0.107013 0.417839 0.096 Uiso 1 1 calc GR . . . .
H32B H 0.166929 0.147252 0.448326 0.096 Uiso 1 1 calc GR . . . .
H32C H 0.186004 0.087028 0.494259 0.096 Uiso 1 1 calc GR . . . .
C7 C 0.1556(2) 0.02759(13) 0.0191(2) 0.0468(7) Uani 1 1 d . . . . .
H7A H 0.122750 -0.002339 0.044414 0.070 Uiso 1 1 calc GR . . . .
H7B H 0.166160 0.017694 -0.051602 0.070 Uiso 1 1 calc GR . . . .
H7C H 0.108216 0.058820 0.004449 0.070 Uiso 1 1 calc GR . . . .
C15 C 0.6984(3) 0.21997(13) 0.4447(3) 0.0534(8) Uani 1 1 d . . . . .
H15 H 0.745881 0.248417 0.480858 0.064 Uiso 1 1 calc R . . . .
C17 C 0.6685(2) 0.13054(11) 0.3545(2) 0.0342(6) Uani 1 1 d . . . . .
C31 C 0.0942(4) 0.12830(15) 0.2166(4) 0.0746(12) Uani 1 1 d . . . . .
H31A H 0.114042 0.120481 0.150448 0.112 Uiso 1 1 calc GR . . . .
H31B H 0.108785 0.165992 0.237764 0.112 Uiso 1 1 calc GR . . . .
H31C H 0.017388 0.120976 0.196502 0.112 Uiso 1 1 calc GR . . . .
C19 C 0.3438(3) 0.23677(16) 0.2671(3) 0.0675(10) Uani 1 1 d . . . . .
H19A H 0.377883 0.270278 0.302833 0.101 Uiso 1 1 calc GR . . . .
H19B H 0.266332 0.238437 0.251245 0.101 Uiso 1 1 calc GR . . . .
H19C H 0.355162 0.231395 0.195125 0.101 Uiso 1 1 calc GR . . . .
C34 C 0.1971(3) -0.12376(14) 0.0857(3) 0.0603(9) Uani 1 1 d . . . . .
H34A H 0.247785 -0.146995 0.067943 0.090 Uiso 1 1 calc GR . . . .
H34B H 0.170939 -0.095942 0.026877 0.090 Uiso 1 1 calc GR . . . .
H34C H 0.136044 -0.145013 0.087116 0.090 Uiso 1 1 calc GR . . . .
C16 C 0.7378(3) 0.17350(13) 0.4104(3) 0.0485(7) Uani 1 1 d . . . . .
H16 H 0.812533 0.170789 0.424973 0.058 Uiso 1 1 calc R . . . .
C36 C -0.0149(4) 0.2289(2) 0.7180(5) 0.0607(17) Uani 0.629(10) 1 d . U P A 1
H36 H -0.066225 0.242679 0.648717 0.073 Uiso 0.629(10) 1 calc R . P A 1
C37 C -0.0203(4) 0.24329(16) 0.8250(8) 0.0668(17) Uani 0.629(10) 1 d G U P A 1
H37 H -0.075180 0.266768 0.827456 0.080 Uiso 0.629(10) 1 calc R . P A 1
C38 C 0.0563(6) 0.2226(2) 0.9285(5) 0.0593(16) Uani 0.629(10) 1 d G U P A 1
H38 H 0.052745 0.232297 1.000174 0.071 Uiso 0.629(10) 1 calc R . P A 1
C39 C 0.1383(4) 0.1876(2) 0.9249(3) 0.0458(13) Uani 0.629(10) 1 d G U P A 1
H39 H 0.189627 0.173737 0.994155 0.055 Uiso 0.629(10) 1 calc R . P A 1
C40 C 0.1437(3) 0.17312(17) 0.8178(5) 0.0474(14) Uani 0.629(10) 1 d G U P A 1
H40 H 0.198585 0.149648 0.815418 0.057 Uiso 0.629(10) 1 calc R . P A 1
C41 C 0.0671(5) 0.1938(2) 0.7143(3) 0.0569(18) Uani 0.629(10) 1 d G U P A 1
H41 H 0.070660 0.184118 0.642699 0.068 Uiso 0.629(10) 1 calc R . P A 1
C136 C -0.0065(9) 0.2185(5) 0.6909(5) 0.059(3) Uiso 0.371(10) 1 d . U P A 2
H136 H -0.044105 0.222601 0.610661 0.070 Uiso 0.371(10) 1 calc R . P A 2
C137 C -0.0452(7) 0.2439(3) 0.7691(10) 0.055(2) Uiso 0.371(10) 1 d G U P A 2
H137 H -0.108838 0.264919 0.741159 0.067 Uiso 0.371(10) 1 calc R . P A 2
C138 C 0.0110(10) 0.2378(4) 0.8891(9) 0.061(3) Uiso 0.371(10) 1 d G U P A 2
H138 H -0.014942 0.254780 0.941447 0.073 Uiso 0.371(10) 1 calc R . P A 2
C139 C 0.1060(9) 0.2064(5) 0.9310(5) 0.064(3) Uiso 0.371(10) 1 d G U P A 2
H139 H 0.143686 0.202322 1.011240 0.076 Uiso 0.371(10) 1 calc R . P A 2
C140 C 0.1448(6) 0.1810(4) 0.8528(11) 0.052(2) Uiso 0.371(10) 1 d G U P A 2
H140 H 0.208421 0.160004 0.880744 0.062 Uiso 0.371(10) 1 calc R . P A 2
C141 C 0.0886(9) 0.1871(5) 0.7328(9) 0.058(3) Uiso 0.371(10) 1 d G U P A 2
H141 H 0.114527 0.170143 0.680455 0.070 Uiso 0.371(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Al1 2.3152(7) 3_656 ?
Co1 C6 2.111(2) . ?
Co1 C5 2.111(2) . ?
Co1 C4 2.104(3) . ?
Co1 C1 1.625(2) . ?
Co1 C2 2.116(2) . ?
Co1 C3 2.084(2) . ?
Al1 O1 1.8055(16) . ?
Al1 N2 1.924(2) . ?
Al1 N1 1.9128(19) . ?
Al1 C1 2.415(2) 3_656 ?
O1 C1 1.239(3) . ?
N2 C24 1.461(3) . ?
N2 C8 1.332(3) . ?
N1 C10 1.342(3) . ?
N1 C12 1.455(3) . ?
C10 C9 1.399(3) . ?
C10 C11 1.512(3) . ?
C6 C5 1.414(4) . ?
C6 C2 1.417(4) . ?
C12 C13 1.408(3) . ?
C12 C17 1.403(4) . ?
C5 C4 1.418(4) . ?
C25 C24 1.404(4) . ?
C25 C26 1.395(4) . ?
C25 C30 1.519(4) . ?
C9 C8 1.400(3) . ?
C24 C29 1.406(4) . ?
C14 C13 1.391(4) . ?
C14 C15 1.375(5) . ?
C33 C35 1.526(4) . ?
C33 C29 1.515(4) . ?
C33 C34 1.528(4) . ?
C26 C27 1.376(4) . ?
C4 C3 1.415(4) . ?
C30 C32 1.526(5) . ?
C30 C31 1.520(5) . ?
C8 C7 1.510(4) . ?
C22 C21 1.531(4) . ?
C21 C23 1.524(4) . ?
C21 C17 1.516(4) . ?
C18 C13 1.513(4) . ?
C18 C20 1.527(4) . ?
C18 C19 1.530(5) . ?
C2 C3 1.418(4) . ?
C27 C28 1.372(4) . ?
C28 C29 1.395(4) . ?
C15 C16 1.380(5) . ?
C17 C16 1.393(4) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C136 C137 1.3900 . ?
C136 C141 1.3900 . ?
C137 C138 1.3900 . ?
C138 C139 1.3900 . ?
C139 C140 1.3900 . ?
C140 C141 1.3900 . ?

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
C6 Co1 Al1 100.44(8) . 3_656 ?
C6 Co1 C2 39.18(11) . . ?
C5 Co1 Al1 101.33(8) . 3_656 ?
C5 Co1 C6 39.12(11) . . ?
C5 Co1 C2 65.72(11) . . ?
C4 Co1 Al1 133.00(9) . 3_656 ?
C4 Co1 C6 65.97(11) . . ?
C4 Co1 C5 39.33(10) . . ?
C4 Co1 C2 66.08(12) . . ?
C1 Co1 Al1 73.25(8) . 3_656 ?
C1 Co1 C6 162.33(12) . . ?
C1 Co1 C5 157.18(12) . . ?
C1 Co1 C4 130.45(11) . . ?
C1 Co1 C2 134.62(12) . . ?
C1 Co1 C3 120.78(11) . . ?
C2 Co1 Al1 131.10(8) . 3_656 ?
C3 Co1 Al1 165.96(8) . 3_656 ?
C3 Co1 C6 66.04(11) . . ?
C3 Co1 C5 66.01(11) . . ?
C3 Co1 C4 39.50(12) . . ?
C3 Co1 C2 39.47(11) . . ?
Co1 Al1 C1 40.11(5) 3_656 3_656 ?
O1 Al1 Co1 123.97(6) . 3_656 ?
O1 Al1 N2 101.06(9) . . ?
O1 Al1 N1 99.40(8) . . ?
O1 Al1 C1 84.03(8) . 3_656 ?
N2 Al1 Co1 114.76(7) . 3_656 ?
N2 Al1 C1 126.71(9) . 3_656 ?
N1 Al1 Co1 115.67(6) . 3_656 ?
N1 Al1 N2 97.75(9) . . ?
N1 Al1 C1 134.14(9) . 3_656 ?
C1 O1 Al1 156.84(16) . . ?
C24 N2 Al1 126.56(15) . . ?
C8 N2 Al1 115.46(16) . . ?
C8 N2 C24 117.6(2) . . ?
C10 N1 Al1 115.64(16) . . ?
C10 N1 C12 117.07(19) . . ?
C12 N1 Al1 127.19(15) . . ?
N1 C10 C9 123.0(2) . . ?
N1 C10 C11 120.4(2) . . ?
C9 C10 C11 116.5(2) . . ?
C5 C6 Co1 70.41(14) . . ?
C5 C6 C2 108.2(3) . . ?
C2 C6 Co1 70.57(14) . . ?
C13 C12 N1 118.4(2) . . ?
C17 C12 N1 121.0(2) . . ?
C17 C12 C13 120.6(2) . . ?
C6 C5 Co1 70.47(14) . . ?
C6 C5 C4 108.2(3) . . ?
C4 C5 Co1 70.07(14) . . ?
C24 C25 C30 123.0(2) . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 C30 118.6(3) . . ?
C10 C9 C8 128.1(2) . . ?
C25 C24 N2 118.7(2) . . ?
C25 C24 C29 120.6(2) . . ?
C29 C24 N2 120.6(2) . . ?
C15 C14 C13 121.8(3) . . ?
C35 C33 C34 110.4(3) . . ?
C29 C33 C35 110.4(2) . . ?
C29 C33 C34 112.6(3) . . ?
C27 C26 C25 121.3(3) . . ?
C5 C4 Co1 70.60(14) . . ?
C3 C4 Co1 69.48(15) . . ?
C3 C4 C5 107.5(3) . . ?
C25 C30 C32 112.6(3) . . ?
C25 C30 C31 111.3(3) . . ?
C31 C30 C32 110.3(3) . . ?
N2 C8 C9 123.2(2) . . ?
N2 C8 C7 120.9(2) . . ?
C9 C8 C7 115.9(2) . . ?
Co1 C1 Al1 66.64(8) . 3_656 ?
O1 C1 Co1 174.9(2) . . ?
O1 C1 Al1 118.19(15) . 3_656 ?
C23 C21 C22 110.5(2) . . ?
C17 C21 C22 111.9(3) . . ?
C17 C21 C23 110.7(2) . . ?
C13 C18 C20 110.5(3) . . ?
C13 C18 C19 111.3(3) . . ?
C20 C18 C19 110.5(3) . . ?
C6 C2 Co1 70.25(14) . . ?
C6 C2 C3 107.5(3) . . ?
C3 C2 Co1 69.05(14) . . ?
C12 C13 C18 122.9(2) . . ?
C14 C13 C12 118.4(3) . . ?
C14 C13 C18 118.7(2) . . ?
C28 C27 C26 119.6(3) . . ?
C27 C28 C29 121.8(3) . . ?
C24 C29 C33 123.8(2) . . ?
C28 C29 C24 118.0(3) . . ?
C28 C29 C33 118.2(3) . . ?
C4 C3 Co1 71.01(14) . . ?
C4 C3 C2 108.6(2) . . ?
C2 C3 Co1 71.49(14) . . ?
C14 C15 C16 119.2(3) . . ?
C12 C17 C21 123.0(2) . . ?
C16 C17 C12 118.3(3) . . ?
C16 C17 C21 118.7(2) . . ?
C15 C16 C17 121.8(3) . . ?
C37 C36 C41 120.0 . . ?
C36 C37 C38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C40 C39 C38 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C36 120.0 . . ?
C137 C136 C141 120.0 . . ?
C136 C137 C138 120.0 . . ?
C139 C138 C137 120.0 . . ?
C138 C139 C140 120.0 . . ?
C141 C140 C139 120.0 . . ?
C140 C141 C136 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.221
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_3f
_database_code_depnum_ccdc_archive 'CCDC 2071016'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.14330060.v1 2021
loop_
_audit_author_name
_audit_author_address
'Richard Y Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2017-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C52 H64 Al Cu F6 N4)'
_chemical_formula_sum            'C26 H32 Al0.50 Cu0.50 F3 N2'
_chemical_formula_weight         474.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H64 Al Cu F6 N4'
_chemical_oxdiff_usercomment     RK020
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1165(4)
_cell_length_b                   12.5995(5)
_cell_length_c                   19.3405(8)
_cell_angle_alpha                88.586(3)
_cell_angle_beta                 88.722(3)
_cell_angle_gamma                67.821(4)
_cell_volume                     2507.43(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4678
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      28.1050
_cell_measurement_theta_min      2.7820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -14 15 0.0938
3 14 -16 0.0809
3 7 25 0.1155
-2 -4 -27 0.2023
-15 -2 5 0.0641
14 1 -6 0.0116

_exptl_crystal_preparation       'Recrystallisation from toluene'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.086
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.9954 -13.9832 14.9790 0.2324 0.8950 -0.3156
2.9951 13.9832 -15.9778 -0.2419 -0.9233 0.2944
3.0058 6.9914 24.9715 0.0956 0.5067 0.8436
-2.0069 -3.9950 -26.9687 -0.1569 -0.6558 -0.7516
-14.9779 -1.9978 5.0054 1.0009 -0.1338 0.0749
13.9787 0.9990 -6.0039 -0.9533 0.1207 -0.1384

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14639
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  52.00   1.00   35.48    --  -13.18  77.00  90.00   92
  2  ω    -78.00  11.00   1.00   35.48    --  -13.18 -77.00 -30.00   89
  3  ω     -2.00  82.00   1.00   35.48    --   14.27  57.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0646331000
_diffrn_orient_matrix_UB_12      0.0074316000
_diffrn_orient_matrix_UB_13      0.0095276000
_diffrn_orient_matrix_UB_21      0.0235565000
_diffrn_orient_matrix_UB_22      -0.0387368000
_diffrn_orient_matrix_UB_23      0.0283016000
_diffrn_orient_matrix_UB_31      -0.0040525000
_diffrn_orient_matrix_UB_32      0.0462742000
_diffrn_orient_matrix_UB_33      0.0213151000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7902
_reflns_number_total             9920
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.082
_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)+(0.0567P)²+0.4441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38), C50(H50), C48(H48), C35(H35)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C17(H17), C31(H31), C26(H26), C19(H19), C33(H33), C44(H44),
 C45(H45), C8(H8), C43(H43), C32(H32)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C21(H21A,H21B,H21C), C40(H40A,H40B,
 H40C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C51(H51A,H51B,H51C), C14(H14A,
 H14B,H14C), C49(H49A,H49B,H49C), C47(H47A,H47B,H47C), C22(H22A,H22B,H22C),
 C52(H52A,H52B,H52C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C23(H23C,H23A,
 H23B), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43797(3) 0.09621(2) 0.24496(2) 0.01916(9) Uani 1 1 d . . . . .
Al1 Al 0.41394(6) 0.28592(5) 0.24170(3) 0.01761(15) Uani 1 1 d . . . . .
F1 F 0.68436(14) -0.34880(11) 0.20753(8) 0.0340(3) Uani 1 1 d . . . . .
N1 N 0.58380(18) -0.05475(15) 0.26181(10) 0.0203(4) Uani 1 1 d . . . . .
F2 F 0.80734(14) -0.25869(12) 0.22454(10) 0.0474(5) Uani 1 1 d . . . . .
F4 F 0.30109(15) -0.23329(13) 0.15125(10) 0.0520(5) Uani 1 1 d . . . . .
C3 C 0.4744(2) -0.15893(19) 0.20151(12) 0.0225(5) Uani 1 1 d . . . . .
H3 H 0.491392 -0.227183 0.178547 0.027 Uiso 1 1 calc R . . . .
F5 F 0.1840(2) -0.14435(19) 0.23585(11) 0.0723(6) Uani 1 1 d . . . . .
C2 C 0.5793(2) -0.14937(18) 0.23553(12) 0.0202(5) Uani 1 1 d . . . . .
N4 N 0.40503(18) 0.40282(15) 0.30558(9) 0.0193(4) Uani 1 1 d . . . . .
F6 F 0.15727(17) -0.06935(14) 0.13525(11) 0.0591(5) Uani 1 1 d . . . . .
C10 C 0.8969(2) -0.0783(2) 0.34026(14) 0.0317(6) Uani 1 1 d . . . . .
H10 H 0.975400 -0.072882 0.327047 0.038 Uiso 1 1 calc R . . . .
N3 N 0.42192(17) 0.37565(15) 0.16202(9) 0.0184(4) Uani 1 1 d . . . . .
C24 C 0.4868(3) 0.5168(2) 0.09662(13) 0.0298(6) Uani 1 1 d . . . . .
H24A H 0.533002 0.456336 0.065453 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.538857 0.560658 0.105777 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.406631 0.565863 0.076089 0.045 Uiso 1 1 calc GR . . . .
F3 F 0.70739(18) -0.30245(13) 0.30993(9) 0.0527(5) Uani 1 1 d . . . . .
N2 N 0.30971(17) 0.03059(15) 0.21319(10) 0.0208(4) Uani 1 1 d . . . . .
C5 C 0.2470(2) -0.1303(2) 0.17943(15) 0.0316(6) Uani 1 1 d . . . . .
C25 C 0.4585(2) 0.46620(18) 0.16327(12) 0.0205(5) Uani 1 1 d . . . . .
C46 C 0.4583(2) 0.2592(2) 0.05593(12) 0.0256(5) Uani 1 1 d . . . . .
C38 C 0.6057(3) 0.3088(2) 0.41068(14) 0.0323(6) Uani 1 1 d . . . . .
H38 H 0.614822 0.340797 0.365056 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1740(2) 0.10340(19) 0.21510(13) 0.0250(5) Uani 1 1 d . . . . .
C6 C 0.6843(2) -0.06674(18) 0.31101(12) 0.0224(5) Uani 1 1 d . . . . .
C17 C -0.0167(3) 0.2342(2) 0.15963(17) 0.0411(7) Uani 1 1 d . . . . .
H17 H -0.057642 0.273217 0.119985 0.049 Uiso 1 1 calc R . . . .
C7 C 0.6608(2) -0.08688(19) 0.38067(13) 0.0274(5) Uani 1 1 d . . . . .
C41 C 0.3793(2) 0.3526(2) 0.09555(12) 0.0230(5) Uani 1 1 d . . . . .
C28 C 0.4283(3) 0.5798(2) 0.34503(13) 0.0335(6) Uani 1 1 d . . . . .
H28A H 0.356119 0.589590 0.375818 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.418245 0.652117 0.323609 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.507530 0.551316 0.370657 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.3472(2) -0.07848(19) 0.19775(12) 0.0220(5) Uani 1 1 d . . . . .
C16 C 0.1146(2) 0.1633(2) 0.15576(14) 0.0303(6) Uani 1 1 d . . . . .
C34 C 0.4620(3) 0.34493(19) 0.42704(12) 0.0279(5) Uani 1 1 d . . . . .
C50 C 0.5879(2) 0.1741(2) 0.08039(13) 0.0295(6) Uani 1 1 d . . . . .
H50 H 0.594001 0.186480 0.129803 0.035 Uiso 1 1 calc R . . . .
C31 C 0.2000(3) 0.4028(2) 0.46027(15) 0.0422(7) Uani 1 1 d . . . . .
H31 H 0.112858 0.421673 0.472013 0.051 Uiso 1 1 calc R . . . .
C27 C 0.4332(2) 0.49522(18) 0.28999(12) 0.0218(5) Uani 1 1 d . . . . .
C42 C 0.2573(2) 0.4279(2) 0.07174(13) 0.0287(6) Uani 1 1 d . . . . .
C20 C 0.1059(2) 0.1177(2) 0.27804(14) 0.0333(6) Uani 1 1 d . . . . .
C21 C 0.1894(3) 0.1516(3) 0.08855(15) 0.0444(7) Uani 1 1 d . . . . .
H21A H 0.264619 0.169788 0.095505 0.067 Uiso 1 1 calc GR . . . .
H21B H 0.135035 0.203197 0.054510 0.067 Uiso 1 1 calc GR . . . .
H21C H 0.216158 0.074258 0.072820 0.067 Uiso 1 1 calc GR . . . .
C40 C 0.6784(3) 0.3513(3) 0.46263(19) 0.0607(10) Uani 1 1 d . . . . .
H40A H 0.632319 0.431799 0.469607 0.091 Uiso 1 1 calc GR . . . .
H40B H 0.764169 0.338076 0.445080 0.091 Uiso 1 1 calc GR . . . .
H40C H 0.684184 0.310537 0.505828 0.091 Uiso 1 1 calc GR . . . .
C48 C 0.1648(3) 0.5236(2) 0.11588(15) 0.0360(6) Uani 1 1 d . . . . .
H48 H 0.214717 0.536496 0.153663 0.043 Uiso 1 1 calc R . . . .
C13 C 0.8217(3) -0.0201(2) 0.21840(14) 0.0355(6) Uani 1 1 d . . . . .
H13A H 0.895569 0.001825 0.217171 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.746097 0.043605 0.203742 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.837155 -0.083139 0.187973 0.053 Uiso 1 1 calc GR . . . .
C29 C 0.3660(2) 0.38868(18) 0.37630(12) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.6943(2) -0.26407(19) 0.24487(13) 0.0265(5) Uani 1 1 d . . . . .
C26 C 0.4680(2) 0.51825(18) 0.22365(12) 0.0217(5) Uani 1 1 d . . . . .
H26 H 0.501731 0.575414 0.219409 0.026 Uiso 1 1 calc R . . . .
C30 C 0.2335(3) 0.4185(2) 0.39173(13) 0.0299(6) Uani 1 1 d . . . . .
C19 C -0.0248(3) 0.1898(3) 0.27863(17) 0.0450(8) Uani 1 1 d . . . . .
H19 H -0.071902 0.198977 0.319918 0.054 Uiso 1 1 calc R . . . .
C35 C 0.1292(3) 0.4708(2) 0.33825(15) 0.0379(7) Uani 1 1 d . . . . .
H35 H 0.169271 0.444752 0.292932 0.046 Uiso 1 1 calc R . . . .
C11 C 0.8003(2) -0.0556(2) 0.29081(13) 0.0264(5) Uani 1 1 d . . . . .
C33 C 0.4209(3) 0.3323(2) 0.49412(13) 0.0384(7) Uani 1 1 d . . . . .
H33 H 0.482428 0.304027 0.528643 0.046 Uiso 1 1 calc R . . . .
C44 C 0.2963(3) 0.3210(3) -0.03367(14) 0.0396(7) Uani 1 1 d . . . . .
H44 H 0.269124 0.310997 -0.077314 0.047 Uiso 1 1 calc R . . . .
C12 C 0.5284(3) -0.0819(2) 0.40391(14) 0.0383(7) Uani 1 1 d . . . . .
H12A H 0.464861 -0.006771 0.394296 0.058 Uiso 1 1 calc GR . . . .
H12B H 0.529014 -0.097919 0.452715 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.507086 -0.137747 0.379528 0.058 Uiso 1 1 calc GR . . . .
C45 C 0.4137(3) 0.2467(2) -0.00911(13) 0.0346(6) Uani 1 1 d . . . . .
H45 H 0.464871 0.186346 -0.036608 0.042 Uiso 1 1 calc R . . . .
C8 C 0.7602(3) -0.1089(2) 0.42748(14) 0.0339(6) Uani 1 1 d . . . . .
H8 H 0.745673 -0.124547 0.473464 0.041 Uiso 1 1 calc R . . . .
C51 C 0.5976(3) 0.0505(2) 0.07224(16) 0.0457(7) Uani 1 1 d . . . . .
H51A H 0.527785 0.039575 0.097506 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.679191 -0.001351 0.089943 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.592108 0.035892 0.024179 0.069 Uiso 1 1 calc GR . . . .
C14 C 0.9896(3) -0.1389(3) 0.45909(18) 0.0541(8) Uani 1 1 d . . . . .
H14A H 1.010816 -0.216312 0.475477 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.962571 -0.087793 0.497403 0.081 Uiso 1 1 calc GR . . . .
H14C H 1.064535 -0.132066 0.436973 0.081 Uiso 1 1 calc GR . . . .
C9 C 0.8807(3) -0.1083(2) 0.40788(15) 0.0345(6) Uani 1 1 d . . . . .
C49 C 0.1012(3) 0.6375(2) 0.07630(19) 0.0536(9) Uani 1 1 d . . . . .
H49A H 0.167231 0.658193 0.053783 0.080 Uiso 1 1 calc GR . . . .
H49B H 0.052668 0.696213 0.108053 0.080 Uiso 1 1 calc GR . . . .
H49C H 0.043777 0.629420 0.042277 0.080 Uiso 1 1 calc GR . . . .
C47 C 0.0607(3) 0.4852(3) 0.14784(16) 0.0435(7) Uani 1 1 d . . . . .
H47A H 0.009352 0.473259 0.111814 0.065 Uiso 1 1 calc GR . . . .
H47B H 0.005830 0.543158 0.178287 0.065 Uiso 1 1 calc GR . . . .
H47C H 0.101561 0.414881 0.173511 0.065 Uiso 1 1 calc GR . . . .
C18 C -0.0870(3) 0.2481(2) 0.22034(19) 0.0450(8) Uani 1 1 d . . . . .
C43 C 0.2191(3) 0.4102(3) 0.00662(14) 0.0380(6) Uani 1 1 d . . . . .
H43 H 0.139514 0.459859 -0.010191 0.046 Uiso 1 1 calc R . . . .
C22 C 0.1720(3) 0.0601(3) 0.34337(16) 0.0517(8) Uani 1 1 d . . . . .
H22A H 0.216820 -0.020386 0.335740 0.078 Uiso 1 1 calc GR . . . .
H22B H 0.108208 0.071057 0.379618 0.078 Uiso 1 1 calc GR . . . .
H22C H 0.233094 0.092895 0.356501 0.078 Uiso 1 1 calc GR . . . .
C52 C 0.7019(3) 0.1923(3) 0.04331(19) 0.0572(9) Uani 1 1 d . . . . .
H52A H 0.697084 0.182697 -0.005510 0.086 Uiso 1 1 calc GR . . . .
H52B H 0.782210 0.137168 0.060405 0.086 Uiso 1 1 calc GR . . . .
H52C H 0.698030 0.268247 0.051778 0.086 Uiso 1 1 calc GR . . . .
C32 C 0.2916(3) 0.3606(2) 0.51073(15) 0.0467(8) Uani 1 1 d . . . . .
H32 H 0.266463 0.351081 0.555906 0.056 Uiso 1 1 calc R . . . .
C39 C 0.6681(4) 0.1798(3) 0.4069(2) 0.0680(11) Uani 1 1 d . . . . .
H39A H 0.655756 0.146291 0.450265 0.102 Uiso 1 1 calc GR . . . .
H39B H 0.759361 0.157331 0.397270 0.102 Uiso 1 1 calc GR . . . .
H39C H 0.628778 0.153692 0.370724 0.102 Uiso 1 1 calc GR . . . .
C36 C 0.0152(4) 0.4330(4) 0.3466(2) 0.0742(11) Uani 1 1 d . . . . .
H36A H 0.046772 0.350910 0.350587 0.111 Uiso 1 1 calc GR . . . .
H36B H -0.039537 0.458046 0.306931 0.111 Uiso 1 1 calc GR . . . .
H36C H -0.033793 0.466068 0.387469 0.111 Uiso 1 1 calc GR . . . .
C23 C -0.2295(3) 0.3262(3) 0.2232(2) 0.0743(12) Uani 1 1 d . . . . .
H23C H -0.254502 0.364302 0.179202 0.111 Uiso 1 1 calc GR . . . .
H23A H -0.242951 0.382205 0.258339 0.111 Uiso 1 1 calc GR . . . .
H23B H -0.281097 0.281524 0.233873 0.111 Uiso 1 1 calc GR . . . .
C37 C 0.0806(4) 0.5990(3) 0.3368(3) 0.109(2) Uani 1 1 d . . . . .
H37A H 0.040889 0.627673 0.380585 0.164 Uiso 1 1 calc GR . . . .
H37B H 0.017768 0.628595 0.300871 0.164 Uiso 1 1 calc GR . . . .
H37C H 0.152017 0.622858 0.327920 0.164 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Al1 2.3021(7) . ?
Cu1 N1 2.0043(18) . ?
Cu1 N2 2.0120(18) . ?
Al1 N4 1.9183(19) . ?
Al1 N3 1.9090(19) . ?
F1 C1 1.343(3) . ?
N1 C2 1.326(3) . ?
N1 C6 1.446(3) . ?
F2 C1 1.334(3) . ?
F4 C5 1.332(3) . ?
C3 C2 1.396(3) . ?
C3 C4 1.397(3) . ?
F5 C5 1.327(3) . ?
C2 C1 1.535(3) . ?
N4 C27 1.341(3) . ?
N4 C29 1.453(3) . ?
F6 C5 1.320(3) . ?
C10 C11 1.397(4) . ?
C10 C9 1.379(4) . ?
N3 C25 1.349(3) . ?
N3 C41 1.453(3) . ?
C24 C25 1.503(3) . ?
F3 C1 1.328(3) . ?
N2 C15 1.439(3) . ?
N2 C4 1.317(3) . ?
C5 C4 1.539(3) . ?
C25 C26 1.379(3) . ?
C46 C41 1.406(3) . ?
C46 C50 1.512(3) . ?
C46 C45 1.396(3) . ?
C38 C34 1.515(4) . ?
C38 C40 1.528(4) . ?
C38 C39 1.511(4) . ?
C15 C16 1.392(4) . ?
C15 C20 1.398(3) . ?
C6 C7 1.402(3) . ?
C6 C11 1.395(3) . ?
C17 C16 1.396(3) . ?
C17 C18 1.374(4) . ?
C7 C12 1.508(3) . ?
C7 C8 1.385(4) . ?
C41 C42 1.410(3) . ?
C28 C27 1.510(3) . ?
C16 C21 1.507(4) . ?
C34 C29 1.408(3) . ?
C34 C33 1.391(3) . ?
C50 C51 1.531(4) . ?
C50 C52 1.531(4) . ?
C31 C30 1.398(4) . ?
C31 C32 1.372(4) . ?
C27 C26 1.387(3) . ?
C42 C48 1.522(4) . ?
C42 C43 1.387(4) . ?
C20 C19 1.393(4) . ?
C20 C22 1.502(4) . ?
C48 C49 1.532(4) . ?
C48 C47 1.527(4) . ?
C13 C11 1.501(4) . ?
C29 C30 1.402(3) . ?
C30 C35 1.513(4) . ?
C19 C18 1.378(4) . ?
C35 C36 1.517(4) . ?
C35 C37 1.497(5) . ?
C33 C32 1.377(4) . ?
C44 C45 1.374(4) . ?
C44 C43 1.375(4) . ?
C8 C9 1.387(4) . ?
C14 C9 1.508(4) . ?
C18 C23 1.517(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Al1 136.15(5) . . ?
N1 Cu1 N2 96.15(7) . . ?
N2 Cu1 Al1 127.02(6) . . ?
N4 Al1 Cu1 138.25(6) . . ?
N3 Al1 Cu1 127.22(6) . . ?
N3 Al1 N4 94.01(8) . . ?
C2 N1 Cu1 119.83(16) . . ?
C2 N1 C6 117.99(19) . . ?
C6 N1 Cu1 121.44(14) . . ?
C2 C3 C4 127.9(2) . . ?
N1 C2 C3 126.4(2) . . ?
N1 C2 C1 120.0(2) . . ?
C3 C2 C1 113.56(19) . . ?
C27 N4 Al1 125.00(15) . . ?
C27 N4 C29 118.00(18) . . ?
C29 N4 Al1 116.99(13) . . ?
C9 C10 C11 122.7(2) . . ?
C25 N3 Al1 124.10(16) . . ?
C25 N3 C41 115.77(18) . . ?
C41 N3 Al1 120.01(13) . . ?
C15 N2 Cu1 117.80(14) . . ?
C4 N2 Cu1 121.05(16) . . ?
C4 N2 C15 120.81(19) . . ?
F4 C5 C4 112.9(2) . . ?
F5 C5 F4 106.2(2) . . ?
F5 C5 C4 110.6(2) . . ?
F6 C5 F4 104.8(2) . . ?
F6 C5 F5 106.3(2) . . ?
F6 C5 C4 115.4(2) . . ?
N3 C25 C24 119.9(2) . . ?
N3 C25 C26 122.9(2) . . ?
C26 C25 C24 117.18(19) . . ?
C41 C46 C50 123.0(2) . . ?
C45 C46 C41 117.5(2) . . ?
C45 C46 C50 119.5(2) . . ?
C34 C38 C40 113.6(2) . . ?
C39 C38 C34 109.8(2) . . ?
C39 C38 C40 109.4(3) . . ?
C16 C15 N2 119.9(2) . . ?
C16 C15 C20 121.0(2) . . ?
C20 C15 N2 119.0(2) . . ?
C7 C6 N1 118.0(2) . . ?
C11 C6 N1 121.6(2) . . ?
C11 C6 C7 120.4(2) . . ?
C18 C17 C16 121.9(3) . . ?
C6 C7 C12 120.2(2) . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 C12 121.0(2) . . ?
C46 C41 N3 121.0(2) . . ?
C46 C41 C42 121.2(2) . . ?
C42 C41 N3 117.8(2) . . ?
C3 C4 C5 113.78(19) . . ?
N2 C4 C3 125.3(2) . . ?
N2 C4 C5 120.7(2) . . ?
C15 C16 C17 118.5(2) . . ?
C15 C16 C21 121.1(2) . . ?
C17 C16 C21 120.4(3) . . ?
C29 C34 C38 122.7(2) . . ?
C33 C34 C38 119.8(2) . . ?
C33 C34 C29 117.5(2) . . ?
C46 C50 C51 111.3(2) . . ?
C46 C50 C52 112.0(2) . . ?
C52 C50 C51 110.5(2) . . ?
C32 C31 C30 122.0(3) . . ?
N4 C27 C28 120.7(2) . . ?
N4 C27 C26 122.5(2) . . ?
C26 C27 C28 116.8(2) . . ?
C41 C42 C48 122.5(2) . . ?
C43 C42 C41 118.1(2) . . ?
C43 C42 C48 119.4(2) . . ?
C15 C20 C22 121.3(2) . . ?
C19 C20 C15 117.8(3) . . ?
C19 C20 C22 120.9(3) . . ?
C42 C48 C49 113.7(2) . . ?
C42 C48 C47 109.2(2) . . ?
C47 C48 C49 110.2(2) . . ?
C34 C29 N4 119.1(2) . . ?
C30 C29 N4 118.8(2) . . ?
C30 C29 C34 122.1(2) . . ?
F1 C1 C2 113.3(2) . . ?
F2 C1 F1 104.42(18) . . ?
F2 C1 C2 112.77(18) . . ?
F3 C1 F1 105.52(18) . . ?
F3 C1 F2 107.4(2) . . ?
F3 C1 C2 112.78(19) . . ?
C25 C26 C27 127.5(2) . . ?
C31 C30 C29 117.1(3) . . ?
C31 C30 C35 120.5(2) . . ?
C29 C30 C35 122.4(2) . . ?
C18 C19 C20 122.5(3) . . ?
C30 C35 C36 113.7(3) . . ?
C37 C35 C30 112.0(3) . . ?
C37 C35 C36 109.5(3) . . ?
C10 C11 C13 120.5(2) . . ?
C6 C11 C10 118.0(2) . . ?
C6 C11 C13 121.5(2) . . ?
C32 C33 C34 121.7(3) . . ?
C45 C44 C43 119.7(3) . . ?
C44 C45 C46 121.9(3) . . ?
C7 C8 C9 122.0(2) . . ?
C10 C9 C8 117.6(2) . . ?
C10 C9 C14 121.5(3) . . ?
C8 C9 C14 120.9(3) . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 C23 120.8(3) . . ?
C19 C18 C23 120.8(3) . . ?
C44 C43 C42 121.5(3) . . ?
C31 C32 C33 119.6(3) . . ?


_ins_header                      
;
TITL MRC1783_red in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073  11.116515  12.599540  19.340494  88.5859  88.7216  67.8205
ZERR    2.00   0.000392   0.000522   0.000811   0.0034   0.0032   0.0036
LATT  1
SFAC C H N F Al Cu
UNIT 104.00 128.00 8.00 12.00 2.00 2.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.049
_oxdiff_exptl_absorpt_empirical_full_min 0.954
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 2071013'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.14330060.v1 2021
loop_
_audit_author_name
_audit_author_address
'Richard Y Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H41 Al Fe N2 O4, C7 H8'
_chemical_formula_sum            'C40 H49 Al Fe N2 O4'
_chemical_formula_weight         704.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H41 Al Fe N2 O4'
_chemical_oxdiff_usercomment     RK077
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   21.9278(9)
_cell_length_b                   16.6105(8)
_cell_length_c                   10.6008(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3861.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1948
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      26.8840
_cell_measurement_theta_min      2.9200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
31 -2 0 0.0135
-31 2 0 0.0135
0 3 15 0.0858
1 -11 -13 0.0626
-4 12 -13 0.1086
-5 23 2 0.1536
5 -23 -1 0.1405
-2 15 11 0.1375

_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
30.8878 -2.1380 0.0056 0.9788 -0.0072 0.2194
-30.8878 2.1380 -0.0056 -0.9788 0.0072 -0.2194
0.1452 3.0118 14.9688 0.1018 0.8942 -0.4576
0.7876 -10.9952 -12.9714 -0.1000 -0.6521 0.7340
-3.9686 11.9741 -12.9759 -0.1398 -0.9858 -0.2000
-4.7408 22.9718 1.9914 -0.0283 -0.2086 -0.9792
4.7484 -22.9706 -0.9934 0.0340 0.2711 0.9566
-1.7601 14.9880 10.9747 0.0775 0.4691 -0.8519

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8626
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         2.279
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  16.00   1.00  220.68    --  -13.18 -99.00 120.00   26
  2  ω     -1.00  81.00   1.00  220.68    --   14.27  57.00-120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0320276000
_diffrn_orient_matrix_UB_12      0.0049004000
_diffrn_orient_matrix_UB_13      0.0055024000
_diffrn_orient_matrix_UB_21      -0.0012671000
_diffrn_orient_matrix_UB_22      -0.0147785000
_diffrn_orient_matrix_UB_23      0.0627246000
_diffrn_orient_matrix_UB_31      0.0043539000
_diffrn_orient_matrix_UB_32      -0.0397678000
_diffrn_orient_matrix_UB_33      -0.0226123000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2941
_reflns_number_total             4086
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.090
_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)+(0.0687P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C19 \\sim C25 \\sim C122
\\sim C123 \\sim C124 \\sim C119 \\sim C120 \\sim C121 \\sim C125: within 1A
with sigma of 0.02 and sigma for terminal atoms of 0.02
3. Others
 Sof(C122)=Sof(H122)=Sof(C123)=Sof(H123)=Sof(C124)=Sof(H124)=Sof(C119)=
 Sof(C120)=Sof(H120)=Sof(C121)=Sof(H121)=Sof(C125)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=0.5*(1-FVAR(2))
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=Sof(C19)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=0.5*FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C122(H122), C123(H123), C124(H124), C120(H120), C121(H121)
4.c Fitted hexagon refined as free rotating group:
 C20(C21,C22,C23,C24,C19), C122(C123,C124,C119,C120,C121)
4.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C15(H15C,H15B,
 H15A), C14(H14C,H14A,H14B), C25(H25A,H25B,H25C), C125(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Fe1 Fe 0.25572(2) 0.250000 0.75915(5) 0.02336(16) Uani 1 2 d S T P . .
Al1 Al 0.34906(4) 0.250000 0.85313(9) 0.0191(2) Uani 1 2 d S T P . .
N1 N 0.40177(8) 0.16534(11) 0.89192(17) 0.0205(4) Uani 1 1 d . . . . .
O1 O 0.14384(12) 0.250000 0.6112(3) 0.0571(9) Uani 1 2 d S T P . .
C6 C 0.48998(13) 0.250000 0.9104(3) 0.0266(8) Uani 1 2 d S T P . .
H6 H 0.532390 0.250002 0.911893 0.032 Uiso 1 2 calc RS T P . .
O2 O 0.33399(13) 0.250000 0.5361(3) 0.0490(8) Uani 1 2 d S T P . .
C7 C 0.37657(9) 0.08521(13) 0.9096(2) 0.0224(5) Uani 1 1 d . . . . .
C8 C 0.35928(10) 0.06185(14) 1.0308(2) 0.0269(5) Uani 1 1 d . . . . .
C3 C 0.23905(11) 0.15786(17) 0.8372(3) 0.0345(6) Uani 1 1 d . . . . .
C4 C 0.46226(9) 0.17512(14) 0.9094(2) 0.0229(5) Uani 1 1 d . . . . .
C5 C 0.50214(10) 0.10347(16) 0.9322(3) 0.0400(7) Uani 1 1 d . . . . .
H5A H 0.499109 0.087564 1.019071 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.543679 0.117043 0.913072 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.489228 0.059832 0.879203 0.060 Uiso 1 1 calc GR . . . .
O3 O 0.22422(9) 0.09801(13) 0.8820(2) 0.0561(6) Uani 1 1 d . . . . .
C1 C 0.18765(16) 0.250000 0.6686(4) 0.0344(9) Uani 1 2 d S T P . .
C2 C 0.30463(16) 0.250000 0.6274(4) 0.0321(8) Uani 1 2 d S T P . .
C13 C 0.36415(12) 0.11635(16) 1.1450(3) 0.0358(6) Uani 1 1 d . . . . .
H13 H 0.381361 0.167821 1.117169 0.043 Uiso 1 1 calc R . . . .
C16 C 0.38544(11) 0.05906(16) 0.6713(2) 0.0327(6) Uani 1 1 d . . . . .
H16 H 0.395365 0.116588 0.672132 0.039 Uiso 1 1 calc R . . . .
C12 C 0.36979(10) 0.03438(14) 0.8049(2) 0.0276(6) Uani 1 1 d . . . . .
C11 C 0.34627(12) -0.04226(15) 0.8268(3) 0.0371(7) Uani 1 1 d . . . . .
H11 H 0.341770 -0.077639 0.759454 0.045 Uiso 1 1 calc R . . . .
C9 C 0.33555(11) -0.01526(16) 1.0464(3) 0.0348(6) Uani 1 1 d . . . . .
H9 H 0.323545 -0.032172 1.126239 0.042 Uiso 1 1 calc R . . . .
C10 C 0.32957(12) -0.06676(16) 0.9458(3) 0.0411(7) Uani 1 1 d . . . . .
H10 H 0.314188 -0.118330 0.958131 0.049 Uiso 1 1 calc R . . . .
C17 C 0.33161(13) 0.04699(18) 0.5829(3) 0.0455(7) Uani 1 1 d . . . . .
H17A H 0.323831 -0.009539 0.573144 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.340841 0.070146 0.502140 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.296189 0.072755 0.617560 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.44096(15) 0.0138(3) 0.6211(3) 0.0700(11) Uani 1 1 d . . . . .
H18A H 0.475425 0.024227 0.674509 0.105 Uiso 1 1 calc GR . . . .
H18B H 0.449806 0.031627 0.536936 0.105 Uiso 1 1 calc GR . . . .
H18C H 0.432556 -0.042918 0.620317 0.105 Uiso 1 1 calc GR . . . .
C15 C 0.40662(16) 0.0812(2) 1.2451(3) 0.0598(9) Uani 1 1 d . . . . .
H15C H 0.391058 0.030205 1.272862 0.090 Uiso 1 1 calc GR . . . .
H15B H 0.408934 0.117431 1.315545 0.090 Uiso 1 1 calc GR . . . .
H15A H 0.446567 0.074005 1.209812 0.090 Uiso 1 1 calc GR . . . .
C14 C 0.30197(14) 0.1331(2) 1.2030(3) 0.0611(9) Uani 1 1 d . . . . .
H14C H 0.275290 0.154836 1.139778 0.092 Uiso 1 1 calc GR . . . .
H14A H 0.306287 0.171091 1.270581 0.092 Uiso 1 1 calc GR . . . .
H14B H 0.285095 0.083846 1.235091 0.092 Uiso 1 1 calc GR . . . .
C20 C 0.0140(3) 0.2515(15) 0.1213(7) 0.077(3) Uani 0.344(6) 1 d . U . A -1
H20 H -0.026651 0.251014 0.096212 0.092 Uiso 0.344(6) 1 calc R . . A -1
C21 C 0.0290(3) 0.2396(14) 0.2473(6) 0.057(4) Uani 0.344(6) 1 d G U . A -1
H21 H -0.001659 0.231111 0.306569 0.068 Uiso 0.344(6) 1 calc R . . A -1
C22 C 0.0897(4) 0.2403(14) 0.2848(5) 0.047(4) Uani 0.344(6) 1 d G U . A -1
H22 H 0.099719 0.232329 0.369161 0.057 Uiso 0.344(6) 1 calc R . . A -1
C23 C 0.1355(2) 0.2530(13) 0.1963(8) 0.066(3) Uani 0.344(6) 1 d G U . A -1
H23 H 0.176105 0.253450 0.221396 0.079 Uiso 0.344(6) 1 calc R . . A -1
C24 C 0.1205(4) 0.2649(8) 0.0703(7) 0.066(4) Uani 0.344(6) 1 d G U . A -1
H24 H 0.151114 0.273353 0.011038 0.079 Uiso 0.344(6) 1 calc R . . A -1
C19 C 0.0598(5) 0.2642(11) 0.0328(5) 0.071(4) Uani 0.344(6) 1 d G U . A -1
C25 C 0.0475(10) 0.269(6) -0.1059(11) 0.19(4) Uani 0.344(6) 1 d . U . A -1
H25A H 0.004885 0.260642 -0.121336 0.291 Uiso 0.344(6) 1 calc GR . . A -1
H25B H 0.070851 0.228861 -0.149096 0.291 Uiso 0.344(6) 1 calc GR . . A -1
H25C H 0.059005 0.321573 -0.136239 0.291 Uiso 0.344(6) 1 calc GR . . A -1
C122 C 0.1361(7) 0.246(6) 0.2297(16) 0.048(5) Uiso 0.156(6) 1 d . U . A -2
H122 H 0.169089 0.241064 0.284104 0.058 Uiso 0.156(6) 1 calc R . . A -2
C123 C 0.1457(5) 0.252(4) 0.1003(16) 0.053(6) Uiso 0.156(6) 1 d G U . A -2
H123 H 0.185141 0.250161 0.068258 0.063 Uiso 0.156(6) 1 calc RS T P A -2
C124 C 0.0963(8) 0.260(2) 0.0190(11) 0.046(5) Uiso 0.156(6) 1 d G U . A -2
H124 H 0.102769 0.263267 -0.067544 0.055 Uiso 0.156(6) 1 calc R . . A -2
C119 C 0.0374(7) 0.262(2) 0.0669(18) 0.063(6) Uiso 0.156(6) 1 d G U . A -2
C120 C 0.0277(6) 0.257(4) 0.1963(19) 0.061(6) Uiso 0.156(6) 1 d G U . A -2
H120 H -0.011708 0.258179 0.228345 0.073 Uiso 0.156(6) 1 calc R . . A -2
C121 C 0.0771(9) 0.249(5) 0.2776(12) 0.058(7) Uiso 0.156(6) 1 d G U . A -2
H121 H 0.070663 0.245073 0.364149 0.070 Uiso 0.156(6) 1 calc R . . A -2
C125 C -0.0121(10) 0.237(3) -0.023(2) 0.096(11) Uiso 0.156(6) 1 d . U . A -2
H12A H -0.017360 0.278106 -0.085844 0.143 Uiso 0.156(6) 1 calc GR . . A -2
H12B H -0.049608 0.230260 0.022780 0.143 Uiso 0.156(6) 1 calc GR . . A -2
H12C H -0.001107 0.187401 -0.062628 0.143 Uiso 0.156(6) 1 calc GR . . A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Al1 2.2762(10) . ?
Fe1 C3 1.778(3) 8_565 ?
Fe1 C3 1.778(3) . ?
Fe1 C1 1.775(4) . ?
Fe1 C2 1.761(4) . ?
Al1 N1 1.8663(18) 8_565 ?
Al1 N1 1.8662(18) . ?
N1 C7 1.453(3) . ?
N1 C4 1.349(3) . ?
O1 C1 1.137(4) . ?
C6 C4 1.384(2) 8_565 ?
C6 C4 1.384(2) . ?
O2 C2 1.162(4) . ?
C7 C8 1.395(3) . ?
C7 C12 1.402(3) . ?
C8 C13 1.516(4) . ?
C8 C9 1.392(3) . ?
C3 O3 1.149(3) . ?
C4 C5 1.497(3) . ?
C13 C15 1.528(4) . ?
C13 C14 1.521(4) . ?
C16 C12 1.514(4) . ?
C16 C17 1.521(4) . ?
C16 C18 1.527(4) . ?
C12 C11 1.393(3) . ?
C11 C10 1.375(4) . ?
C9 C10 1.374(4) . ?
C20 C21 1.3900 . ?
C20 C19 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C19 1.3900 . ?
C19 C25 1.497(14) . ?
C122 C123 1.3900 . ?
C122 C121 1.3900 . ?
C123 C124 1.3900 . ?
C124 C119 1.3900 . ?
C119 C120 1.3900 . ?
C119 C125 1.50(3) . ?
C120 C121 1.3900 . ?

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 Fe1 Al1 88.93(8) . . ?
C3 Fe1 Al1 88.93(8) 8_565 . ?
C3 Fe1 C3 118.84(18) 8_565 . ?
C1 Fe1 Al1 173.22(13) . . ?
C1 Fe1 C3 94.51(10) . . ?
C1 Fe1 C3 94.51(10) . 8_565 ?
C2 Fe1 Al1 78.44(11) . . ?
C2 Fe1 C3 119.63(9) . 8_565 ?
C2 Fe1 C3 119.63(9) . . ?
C2 Fe1 C1 94.77(17) . . ?
N1 Al1 Fe1 130.79(6) 8_565 . ?
N1 Al1 Fe1 130.79(6) . . ?
N1 Al1 N1 97.80(11) . 8_565 ?
C7 N1 Al1 118.88(13) . . ?
C4 N1 Al1 123.26(15) . . ?
C4 N1 C7 117.81(17) . . ?
C4 C6 C4 127.9(3) 8_565 . ?
C8 C7 N1 118.5(2) . . ?
C8 C7 C12 122.2(2) . . ?
C12 C7 N1 119.3(2) . . ?
C7 C8 C13 123.4(2) . . ?
C9 C8 C7 117.8(2) . . ?
C9 C8 C13 118.8(2) . . ?
O3 C3 Fe1 174.7(2) . . ?
N1 C4 C6 122.8(2) . . ?
N1 C4 C5 120.1(2) . . ?
C6 C4 C5 117.2(2) . . ?
O1 C1 Fe1 179.6(4) . . ?
O2 C2 Fe1 176.1(3) . . ?
C8 C13 C15 111.7(2) . . ?
C8 C13 C14 111.6(2) . . ?
C14 C13 C15 109.6(2) . . ?
C12 C16 C17 111.4(2) . . ?
C12 C16 C18 111.9(2) . . ?
C17 C16 C18 109.8(2) . . ?
C7 C12 C16 123.6(2) . . ?
C11 C12 C7 117.2(2) . . ?
C11 C12 C16 119.2(2) . . ?
C10 C11 C12 121.5(3) . . ?
C10 C9 C8 121.1(3) . . ?
C9 C10 C11 120.2(2) . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C20 C19 C25 122.8(13) . . ?
C24 C19 C20 120.0 . . ?
C24 C19 C25 116.9(11) . . ?
C123 C122 C121 120.0 . . ?
C124 C123 C122 120.0 . . ?
C123 C124 C119 120.0 . . ?
C124 C119 C125 115.7(18) . . ?
C120 C119 C124 120.0 . . ?
C120 C119 C125 119.8(19) . . ?
C119 C120 C121 120.0 . . ?
C120 C121 C122 120.0 . . ?



_ins_header                      
;
TITL MRC1823 in Pnma 
REM Pnma (#62, found as Pcmn in -cba setting)
CELL 0.71073  21.927777  16.610512  10.600843  90.0000  90.0000  90.0000
ZERR    4.00   0.000941   0.000781   0.000565   0.0000   0.0000   0.0000
LATT  1
SYMM -x+1/2,-y, z+1/2 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y+1/2,-z+1/2 
SFAC C H N O Al Fe
UNIT 132.00 164.00 8.00 16.00 4.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.036
_oxdiff_exptl_absorpt_empirical_full_min 0.976
####################################################################### 
# 
# 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_3d
_database_code_depnum_ccdc_archive 'CCDC 2071014'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.14330060.v1 2021
loop_
_audit_author_name
_audit_author_address
'Richard Y Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H74 Al Fe N2 O3 P, C7 H8'
_chemical_formula_sum            'C57 H82 Al Fe N2 O3 P'
_chemical_formula_weight         957.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H74 Al Fe N2 O3 P'
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.0053(4)
_cell_length_b                   16.6674(5)
_cell_length_c                   23.4517(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.825(4)
_cell_angle_gamma                90
_cell_volume                     5337.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4701
_cell_measurement_temperature    173.05(10)
_cell_measurement_theta_max      27.4830
_cell_measurement_theta_min      2.9790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -20 -17 0.1853
-4 -23 -5 0.2053
-10 -18 16 0.2140
-10 1 31 0.1027
5 23 2 0.3196
10 19 -14 0.2785
-2 19 19 0.2969
-19 4 -1 0.0476
-10 -13 -18 0.1219
8 14 19 0.2637
14 0 -28 0.0696
18 -2 8 0.0791
1 -2 32 0.1159
-3 0 -31 0.0368

_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.139
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9955 -19.9350 -17.1109 0.0208 0.0538 0.9945
-4.0114 -22.9656 -5.1217 0.1134 0.4571 0.9037
-10.0174 -18.0290 15.9130 0.2184 0.8929 0.3782
-10.0126 0.9104 31.0184 0.2135 0.7929 -0.5490
5.0127 22.9742 2.1204 -0.1343 -0.5366 -0.8540
10.0172 19.0209 -13.9066 -0.1939 -0.8793 -0.4480
-1.9970 18.9304 19.1065 -0.0039 0.0277 -0.9917
-18.9990 4.0734 -0.9966 -0.8533 0.5338 -0.0765
-10.0011 -12.8906 -18.0859 -0.5586 0.2738 0.7932
8.0011 13.8939 19.0899 0.4819 -0.2105 -0.8408
14.0124 0.0629 -28.0080 -0.0070 -0.8941 0.4520
17.9973 -2.0982 8.0106 0.9232 -0.4270 -0.1128
0.9862 -2.1338 32.0133 0.7273 0.5025 -0.4880
-2.9879 0.1370 -31.0243 -0.7549 -0.3864 0.5457

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19253
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.565
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  74.00   1.00   24.91    --   14.27  19.00 150.00   87
  2  ω     -5.00  80.00   1.00   24.91    --   14.27  37.00-150.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0403022000
_diffrn_orient_matrix_UB_12      -0.0165198000
_diffrn_orient_matrix_UB_13      0.0203769000
_diffrn_orient_matrix_UB_21      -0.0326937000
_diffrn_orient_matrix_UB_22      -0.0176570000
_diffrn_orient_matrix_UB_23      0.0155266000
_diffrn_orient_matrix_UB_31      -0.0025584000
_diffrn_orient_matrix_UB_32      -0.0349992000
_diffrn_orient_matrix_UB_33      -0.0174966000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7543
_reflns_number_total             10728
_reflns_odcompleteness_completeness 98.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10728
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+3.0702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C39 \\sim C40 \\sim C43 \\sim C44 \\sim C42 \\sim C41 \\sim C143 \\sim C144
\\sim C140 \\sim C141 \\sim C142: within 1.4A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C55 \\sim C54 \\sim C56 \\sim C155 \\sim C156 \\sim C53 \\sim C52 \\sim C51
\\sim C57 \\sim C154 \\sim C151 \\sim C152 \\sim C153 \\sim C157: within 1A
with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C154)=Sof(H154)=Sof(C155)=Sof(H155)=Sof(C156)=Sof(H156)=Sof(C151)=
 Sof(C152)=Sof(H152)=Sof(C153)=Sof(H153)=Sof(C157)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=1-FVAR(1)
 Sof(C55)=Sof(H55)=Sof(C54)=Sof(H54)=Sof(C53)=Sof(H53)=Sof(C52)=Sof(H52)=
 Sof(C51)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(1)
 Sof(H39A)=Sof(C143)=Sof(H14A)=Sof(H14B)=Sof(C144)=Sof(H14C)=Sof(H14D)=
 Sof(C140)=Sof(H14E)=Sof(H14F)=Sof(C141)=Sof(H14G)=Sof(H14H)=Sof(C142)=
 Sof(H14I)=Sof(H14J)=1-FVAR(2)
 Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=
 Sof(H44A)=Sof(H44B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C41)=Sof(H41A)=Sof(H41B)=
 FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C15(H15), C30(H30), C27(H27), C45(H45), C33(H33), C39(H39), C39(H39A)
4.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C49(H49A,H49B), C40(H40A,H40B), C46(H46A,H46B), C48(H48A,
 H48B), C36(H36A,H36B), C43(H43A,H43B), C47(H47A,H47B), C44(H44A,H44B),
 C42(H42A,H42B), C41(H41A,H41B), C38(H38A,H38B), C34(H34A,H34B), C37(H37A,H37B),
  C35(H35A,H35B), C143(H14A,H14B), C144(H14C,H14D), C140(H14E,H14F), C141(H14G,
 H14H), C142(H14I,H14J)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C6(H6), C25(H25), C23(H23), C13(H13), C12(H12), C24(H24), C55(H55),
 C54(H54), C53(H53), C52(H52), C56(H56), C154(H154), C155(H155), C156(H156),
 C152(H152), C153(H153)
4.d Fitted hexagon refined as free rotating group:
 C55(C54,C53,C52,C51,C56), C154(C155,C156,C151,C152,C153)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C32(H32A,H32B,H32C), C17(H17A,H17B,H17C),
 C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C16(H16A,H16B,
 H16C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C57(H57A,H57B,H57C),
 C157(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Fe1 Fe 0.25222(3) 0.55006(3) 0.27071(2) 0.02778(13) Uani 1 1 d . . . . .
P1 P 0.12895(5) 0.47273(5) 0.28408(3) 0.02761(19) Uani 1 1 d . . . . .
Al1 Al 0.36516(6) 0.64075(5) 0.25804(4) 0.0248(2) Uani 1 1 d . . . . .
O1 O 0.14814(18) 0.69919(15) 0.28243(12) 0.0529(7) Uani 1 1 d . . . . .
N2 N 0.38511(16) 0.69602(14) 0.19104(10) 0.0270(5) Uani 1 1 d . . . . .
N1 N 0.46659(16) 0.69377(14) 0.31116(10) 0.0256(5) Uani 1 1 d . . . . .
C5 C 0.4489(2) 0.75677(17) 0.19118(13) 0.0283(6) Uani 1 1 d . . . . .
C26 C 0.5709(2) 0.60528(19) 0.38254(14) 0.0368(7) Uani 1 1 d . . . . .
C14 C 0.2345(2) 0.6894(2) 0.11386(13) 0.0364(7) Uani 1 1 d . . . . .
C7 C 0.5207(2) 0.75517(17) 0.29817(13) 0.0284(6) Uani 1 1 d . . . . .
C8 C 0.6019(2) 0.78963(19) 0.34495(14) 0.0381(8) Uani 1 1 d . . . . .
H8A H 0.578490 0.798001 0.380001 0.057 Uiso 1 1 calc GR . . . .
H8B H 0.622731 0.839885 0.331840 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.656038 0.752942 0.352813 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.3324(2) 0.66583(18) 0.13473(13) 0.0322(7) Uani 1 1 d . . . . .
C10 C 0.3796(2) 0.6122(2) 0.10429(14) 0.0374(7) Uani 1 1 d . . . . .
C11 C 0.3249(3) 0.5814(2) 0.05153(16) 0.0516(10) Uani 1 1 d . . . . .
H11 H 0.354243 0.545922 0.030029 0.062 Uiso 1 1 calc R . . . .
C6 C 0.5078(2) 0.78658(18) 0.24189(13) 0.0307(7) Uani 1 1 d . . . . .
H6 H 0.542964 0.832871 0.238053 0.037 Uiso 1 1 calc R . . . .
C21 C 0.4942(2) 0.66077(18) 0.37007(13) 0.0311(7) Uani 1 1 d . . . . .
C22 C 0.4409(2) 0.6834(2) 0.41185(14) 0.0396(8) Uani 1 1 d . . . . .
C18 C 0.1845(2) 0.7506(2) 0.14477(15) 0.0403(8) Uani 1 1 d . . . . .
H18 H 0.216271 0.748682 0.186426 0.048 Uiso 1 1 calc R . . . .
C15 C 0.4843(3) 0.5845(2) 0.12713(16) 0.0459(9) Uani 1 1 d . . . . .
H15 H 0.514513 0.620110 0.159381 0.055 Uiso 1 1 calc R . . . .
C30 C 0.6273(2) 0.5791(2) 0.33752(16) 0.0411(8) Uani 1 1 d . . . . .
H30 H 0.614712 0.618634 0.305781 0.049 Uiso 1 1 calc R . . . .
C25 C 0.5935(3) 0.5719(2) 0.43904(17) 0.0531(10) Uani 1 1 d . . . . .
H25 H 0.643534 0.534234 0.448439 0.064 Uiso 1 1 calc R . . . .
C23 C 0.4683(3) 0.6489(2) 0.46709(15) 0.0537(10) Uani 1 1 d . . . . .
H23 H 0.434942 0.663459 0.495679 0.064 Uiso 1 1 calc R . . . .
C27 C 0.3595(3) 0.7449(2) 0.39901(15) 0.0466(9) Uani 1 1 d . . . . .
H27 H 0.334724 0.746033 0.356520 0.056 Uiso 1 1 calc R . . . .
C4 C 0.4619(2) 0.7921(2) 0.13402(14) 0.0392(8) Uani 1 1 d . . . . .
H4A H 0.499430 0.755885 0.115889 0.059 Uiso 1 1 calc GR . . . .
H4B H 0.495551 0.842495 0.141343 0.059 Uiso 1 1 calc GR . . . .
H4C H 0.398813 0.800378 0.108534 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.7378(2) 0.5768(3) 0.3621(2) 0.0605(11) Uani 1 1 d . . . . .
H32A H 0.758749 0.626708 0.381275 0.091 Uiso 1 1 calc GR . . . .
H32B H 0.770771 0.568464 0.330849 0.091 Uiso 1 1 calc GR . . . .
H32C H 0.753328 0.533662 0.389803 0.091 Uiso 1 1 calc GR . . . .
C13 C 0.1845(3) 0.6557(3) 0.06162(16) 0.0541(10) Uani 1 1 d . . . . .
H13 H 0.119349 0.669535 0.047037 0.065 Uiso 1 1 calc R . . . .
C12 C 0.2285(3) 0.6027(3) 0.03095(17) 0.0623(11) Uani 1 1 d . . . . .
H12 H 0.193041 0.581054 -0.003913 0.075 Uiso 1 1 calc R . . . .
C17 C 0.5456(3) 0.5892(3) 0.0802(2) 0.0712(13) Uani 1 1 d . . . . .
H17A H 0.518419 0.553714 0.048496 0.107 Uiso 1 1 calc GR . . . .
H17B H 0.611881 0.573586 0.097040 0.107 Uiso 1 1 calc GR . . . .
H17C H 0.544854 0.643161 0.065794 0.107 Uiso 1 1 calc GR . . . .
C19 C 0.0750(3) 0.7348(3) 0.1395(2) 0.0718(13) Uani 1 1 d . . . . .
H19A H 0.040374 0.743395 0.099783 0.108 Uiso 1 1 calc GR . . . .
H19B H 0.050320 0.770728 0.164800 0.108 Uiso 1 1 calc GR . . . .
H19C H 0.065678 0.680386 0.150529 0.108 Uiso 1 1 calc GR . . . .
C28 C 0.2735(3) 0.7268(3) 0.4262(2) 0.0793(14) Uani 1 1 d . . . . .
H28A H 0.250845 0.673127 0.416108 0.119 Uiso 1 1 calc GR . . . .
H28B H 0.221504 0.764056 0.411682 0.119 Uiso 1 1 calc GR . . . .
H28C H 0.293434 0.731537 0.467908 0.119 Uiso 1 1 calc GR . . . .
C29 C 0.3957(4) 0.8282(3) 0.4175(3) 0.0886(16) Uani 1 1 d . . . . .
H29A H 0.424346 0.828548 0.458694 0.133 Uiso 1 1 calc GR . . . .
H29B H 0.341864 0.865178 0.409239 0.133 Uiso 1 1 calc GR . . . .
H29C H 0.444077 0.843926 0.396371 0.133 Uiso 1 1 calc GR . . . .
C16 C 0.4873(4) 0.4992(3) 0.1511(2) 0.0743(13) Uani 1 1 d . . . . .
H16A H 0.455572 0.497842 0.183436 0.111 Uiso 1 1 calc GR . . . .
H16B H 0.554220 0.482471 0.164118 0.111 Uiso 1 1 calc GR . . . .
H16C H 0.454123 0.463700 0.120962 0.111 Uiso 1 1 calc GR . . . .
C24 C 0.5431(3) 0.5940(3) 0.48068(17) 0.0631(12) Uani 1 1 d . . . . .
H24 H 0.559524 0.571709 0.517945 0.076 Uiso 1 1 calc R . . . .
C20 C 0.1979(4) 0.8348(3) 0.1232(2) 0.0794(14) Uani 1 1 d . . . . .
H20A H 0.266411 0.847788 0.131415 0.119 Uiso 1 1 calc GR . . . .
H20B H 0.164133 0.872393 0.142671 0.119 Uiso 1 1 calc GR . . . .
H20C H 0.171756 0.837533 0.081754 0.119 Uiso 1 1 calc GR . . . .
C31 C 0.5923(3) 0.4973(3) 0.3110(2) 0.0688(12) Uani 1 1 d . . . . .
H31A H 0.601170 0.457682 0.341388 0.103 Uiso 1 1 calc GR . . . .
H31B H 0.629509 0.482546 0.282824 0.103 Uiso 1 1 calc GR . . . .
H31C H 0.524143 0.500570 0.292093 0.103 Uiso 1 1 calc GR . . . .
O2 O 0.39457(16) 0.47822(15) 0.36788(11) 0.0480(6) Uani 1 1 d . . . . .
O3 O 0.2530(2) 0.47951(17) 0.15623(12) 0.0690(9) Uani 1 1 d . . . . .
C1 C 0.1897(2) 0.6397(2) 0.27785(14) 0.0356(7) Uani 1 1 d . . . . .
C2 C 0.3385(2) 0.50853(19) 0.32964(14) 0.0336(7) Uani 1 1 d . . . . .
C3 C 0.2527(3) 0.5092(2) 0.20167(16) 0.0450(9) Uani 1 1 d . . . . .
C45 C 0.0891(2) 0.4873(2) 0.35480(13) 0.0350(7) Uani 1 1 d . . . . .
H45 H 0.053169 0.439210 0.361851 0.042 Uiso 1 1 calc R . . . .
C33 C 0.1447(2) 0.36123(19) 0.28372(16) 0.0409(8) Uani 1 1 d . . . . .
H33 H 0.083492 0.338601 0.290281 0.049 Uiso 1 1 calc R . . . .
C50 C 0.0218(2) 0.5598(2) 0.35455(15) 0.0419(8) Uani 1 1 d . . . . .
H50A H 0.055765 0.608037 0.347035 0.050 Uiso 1 1 calc R . . . .
H50B H -0.035835 0.553734 0.323133 0.050 Uiso 1 1 calc R . . . .
C39 C 0.0117(2) 0.4887(2) 0.22956(15) 0.0443(8) Uani 1 1 d . U . . .
H39 H -0.010282 0.541074 0.240583 0.053 Uiso 0.770(6) 1 calc R . P A 1
H39A H 0.031050 0.456038 0.199222 0.053 Uiso 0.230(6) 1 calc R . P A 2
C49 C -0.0099(3) 0.5691(3) 0.41259(16) 0.0513(10) Uani 1 1 d . . . . .
H49A H -0.050726 0.616427 0.410829 0.062 Uiso 1 1 calc R . . . .
H49B H -0.048847 0.522903 0.418438 0.062 Uiso 1 1 calc R . . . .
C40 C -0.0724(11) 0.4312(11) 0.2371(8) 0.045(2) Uani 0.770(6) 1 d . U P A 1
H40A H -0.077263 0.430244 0.277757 0.053 Uiso 0.770(6) 1 calc R . P A 1
H40B H -0.059092 0.377181 0.225700 0.053 Uiso 0.770(6) 1 calc R . P A 1
C46 C 0.1772(2) 0.4974(3) 0.40683(15) 0.0539(10) Uani 1 1 d . . . . .
H46A H 0.214224 0.544565 0.400577 0.065 Uiso 1 1 calc R . . . .
H46B H 0.219869 0.451167 0.408991 0.065 Uiso 1 1 calc R . . . .
C48 C 0.0758(3) 0.5763(3) 0.46330(16) 0.0627(12) Uani 1 1 d . . . . .
H48A H 0.052874 0.578341 0.499380 0.075 Uiso 1 1 calc R . . . .
H48B H 0.110532 0.625876 0.459973 0.075 Uiso 1 1 calc R . . . .
C36 C 0.2358(3) 0.2039(2) 0.2727(2) 0.0758(14) Uani 1 1 d . . . . .
H36A H 0.298875 0.219436 0.265534 0.091 Uiso 1 1 calc R . . . .
H36B H 0.232458 0.145791 0.272690 0.091 Uiso 1 1 calc R . . . .
C43 C -0.0796(6) 0.5282(5) 0.1283(3) 0.0523(17) Uani 0.770(6) 1 d . U P A 1
H43A H -0.094182 0.582130 0.139491 0.063 Uiso 0.770(6) 1 calc R . P A 1
H43B H -0.073945 0.529820 0.087822 0.063 Uiso 0.770(6) 1 calc R . P A 1
C47 C 0.1445(3) 0.5063(3) 0.46520(17) 0.0729(14) Uani 1 1 d . . . . .
H47A H 0.111998 0.457469 0.473061 0.087 Uiso 1 1 calc R . . . .
H47B H 0.201608 0.514060 0.496746 0.087 Uiso 1 1 calc R . . . .
C44 C 0.0178(3) 0.5008(3) 0.16683(18) 0.0414(12) Uani 0.770(6) 1 d . U P A 1
H44A H 0.037533 0.450906 0.151558 0.050 Uiso 0.770(6) 1 calc R . P A 1
H44B H 0.067653 0.540666 0.165214 0.050 Uiso 0.770(6) 1 calc R . P A 1
C42 C -0.1626(4) 0.4730(4) 0.1336(3) 0.0605(16) Uani 0.770(6) 1 d . U P A 1
H42A H -0.152495 0.421051 0.117356 0.073 Uiso 0.770(6) 1 calc R . P A 1
H42B H -0.223685 0.494774 0.111164 0.073 Uiso 0.770(6) 1 calc R . P A 1
C41 C -0.1702(3) 0.4624(4) 0.1978(2) 0.0547(14) Uani 0.770(6) 1 d . U P A 1
H41A H -0.222292 0.424701 0.199435 0.066 Uiso 0.770(6) 1 calc R . P A 1
H41B H -0.187111 0.513451 0.212809 0.066 Uiso 0.770(6) 1 calc R . P A 1
C38 C 0.1558(5) 0.3289(3) 0.2264(2) 0.0915(18) Uani 1 1 d . . . . .
H38A H 0.216618 0.348451 0.218176 0.110 Uiso 1 1 calc R . . . .
H38B H 0.102427 0.348321 0.195776 0.110 Uiso 1 1 calc R . . . .
C34 C 0.2241(5) 0.3281(3) 0.3312(2) 0.108(2) Uani 1 1 d . . . . .
H34A H 0.214568 0.346702 0.368725 0.129 Uiso 1 1 calc R . . . .
H34B H 0.286832 0.348086 0.326324 0.129 Uiso 1 1 calc R . . . .
C37 C 0.1561(5) 0.2365(3) 0.2256(3) 0.1025(19) Uani 1 1 d . . . . .
H37A H 0.093507 0.216807 0.230949 0.123 Uiso 1 1 calc R . . . .
H37B H 0.164910 0.217829 0.187968 0.123 Uiso 1 1 calc R . . . .
C35 C 0.2256(5) 0.2357(3) 0.3308(3) 0.111(2) Uani 1 1 d . . . . .
H35A H 0.279799 0.216649 0.361058 0.133 Uiso 1 1 calc R . . . .
H35B H 0.165390 0.215496 0.339533 0.133 Uiso 1 1 calc R . . . .
C55 C 0.2028(11) 0.2213(5) -0.0101(9) 0.160(5) Uani 0.487(9) 1 d . U P B 1
H55 H 0.200901 0.168827 -0.023819 0.192 Uiso 0.487(9) 1 calc R . P B 1
C54 C 0.2838(9) 0.2693(6) -0.0105(6) 0.084(3) Uani 0.487(9) 1 d G U P B 1
H54 H 0.336116 0.248959 -0.024436 0.101 Uiso 0.487(9) 1 calc R . P B 1
C53 C 0.2867(9) 0.3477(6) 0.0100(5) 0.103(4) Uani 0.487(9) 1 d G U P B 1
H53 H 0.340888 0.379830 0.009776 0.123 Uiso 0.487(9) 1 calc R . P B 1
C52 C 0.2085(10) 0.3781(5) 0.0309(6) 0.112(4) Uani 0.487(9) 1 d G U P B 1
H52 H 0.210445 0.430570 0.044604 0.134 Uiso 0.487(9) 1 calc R . P B 1
C51 C 0.1275(8) 0.3301(8) 0.0313(6) 0.107(4) Uani 0.487(9) 1 d G U P B 1
C56 C 0.1247(9) 0.2517(7) 0.0108(8) 0.130(5) Uani 0.487(9) 1 d G U P B 1
H56 H 0.070455 0.219569 0.011010 0.155 Uiso 0.487(9) 1 calc R . P B 1
C57 C 0.0506(11) 0.3566(15) 0.0524(7) 0.157(7) Uani 0.487(9) 1 d . U P B 1
H57A H 0.070212 0.362105 0.094130 0.235 Uiso 0.487(9) 1 calc GR . P B 1
H57B H -0.002232 0.318847 0.042768 0.235 Uiso 0.487(9) 1 calc GR . P B 1
H57C H 0.029460 0.407748 0.035313 0.235 Uiso 0.487(9) 1 calc GR . P B 1
C154 C 0.2662(9) 0.3007(8) -0.0011(6) 0.105(4) Uani 0.513(9) 1 d . U P B 2
H154 H 0.323312 0.303688 -0.014979 0.126 Uiso 0.513(9) 1 calc R . P B 2
C155 C 0.2171(11) 0.2281(6) -0.0023(8) 0.147(5) Uani 0.513(9) 1 d G U P B 2
H155 H 0.241314 0.182424 -0.016961 0.176 Uiso 0.513(9) 1 calc R . P B 2
C156 C 0.1317(10) 0.2236(5) 0.0185(8) 0.141(5) Uani 0.513(9) 1 d G U P B 2
H156 H 0.098814 0.174998 0.017753 0.170 Uiso 0.513(9) 1 calc R . P B 2
C151 C 0.0954(7) 0.2918(6) 0.0405(6) 0.103(4) Uani 0.513(9) 1 d G U P B 2
C152 C 0.1446(9) 0.3645(5) 0.0417(6) 0.109(4) Uani 0.513(9) 1 d G U P B 2
H152 H 0.120308 0.410100 0.056430 0.131 Uiso 0.513(9) 1 calc R . P B 2
C153 C 0.2299(9) 0.3689(6) 0.0209(6) 0.111(4) Uani 0.513(9) 1 d G U P B 2
H153 H 0.262808 0.417527 0.021717 0.133 Uiso 0.513(9) 1 calc R . P B 2
C157 C 0.0078(8) 0.2981(7) 0.0667(4) 0.076(3) Uani 0.513(9) 1 d . U P B 2
H15A H 0.025746 0.284139 0.107383 0.114 Uiso 0.513(9) 1 calc GR . P B 2
H15B H -0.042119 0.262000 0.046819 0.114 Uiso 0.513(9) 1 calc GR . P B 2
H15C H -0.016728 0.352032 0.062657 0.114 Uiso 0.513(9) 1 calc GR . P B 2
C143 C -0.094(2) 0.5407(18) 0.1406(12) 0.046(4) Uiso 0.230(6) 1 d . U P A 2
H14A H -0.066152 0.514048 0.111380 0.056 Uiso 0.230(6) 1 calc R . P A 2
H14B H -0.117196 0.592978 0.125347 0.056 Uiso 0.230(6) 1 calc R . P A 2
C144 C -0.0169(11) 0.5518(9) 0.1940(6) 0.040(3) Uiso 0.230(6) 1 d . U P A 2
H14C H 0.040600 0.572294 0.182117 0.048 Uiso 0.230(6) 1 calc R . P A 2
H14D H -0.038673 0.593463 0.217043 0.048 Uiso 0.230(6) 1 calc R . P A 2
C140 C -0.079(4) 0.439(4) 0.231(3) 0.044(5) Uiso 0.230(6) 1 d . U P A 2
H14E H -0.055061 0.389015 0.250592 0.052 Uiso 0.230(6) 1 calc R . P A 2
H14F H -0.113311 0.466826 0.256330 0.052 Uiso 0.230(6) 1 calc R . P A 2
C141 C -0.1540(14) 0.4157(12) 0.1774(9) 0.057(3) Uiso 0.230(6) 1 d . U P A 2
H14G H -0.126432 0.380758 0.152172 0.069 Uiso 0.230(6) 1 calc R . P A 2
H14H H -0.209473 0.389239 0.187756 0.069 Uiso 0.230(6) 1 calc R . P A 2
C142 C -0.1815(17) 0.4918(14) 0.1502(11) 0.057(4) Uiso 0.230(6) 1 d . U P A 2
H14I H -0.216052 0.522473 0.174406 0.068 Uiso 0.230(6) 1 calc R . P A 2
H14J H -0.226140 0.482945 0.112723 0.068 Uiso 0.230(6) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2318(8) . ?
Fe1 Al1 2.2547(9) . ?
Fe1 C1 1.758(3) . ?
Fe1 C2 1.763(3) . ?
Fe1 C3 1.758(4) . ?
P1 C45 1.879(3) . ?
P1 C33 1.872(3) . ?
P1 C39 1.862(3) . ?
Al1 N2 1.895(2) . ?
Al1 N1 1.888(2) . ?
O1 C1 1.167(4) . ?
N2 C5 1.350(4) . ?
N2 C9 1.452(4) . ?
N1 C7 1.348(4) . ?
N1 C21 1.457(4) . ?
C5 C6 1.381(4) . ?
C5 C4 1.511(4) . ?
C26 C21 1.399(4) . ?
C26 C30 1.516(5) . ?
C26 C25 1.407(5) . ?
C14 C9 1.406(4) . ?
C14 C18 1.511(5) . ?
C14 C13 1.387(5) . ?
C7 C8 1.507(4) . ?
C7 C6 1.394(4) . ?
C9 C10 1.398(4) . ?
C10 C11 1.400(5) . ?
C10 C15 1.517(5) . ?
C11 C12 1.376(5) . ?
C21 C22 1.408(4) . ?
C22 C23 1.391(5) . ?
C22 C27 1.513(5) . ?
C18 C19 1.534(5) . ?
C18 C20 1.518(5) . ?
C15 C17 1.542(5) . ?
C15 C16 1.527(5) . ?
C30 C32 1.527(4) . ?
C30 C31 1.534(5) . ?
C25 C24 1.377(6) . ?
C23 C24 1.375(6) . ?
C27 C28 1.513(5) . ?
C27 C29 1.508(6) . ?
C13 C12 1.368(6) . ?
O2 C2 1.168(4) . ?
O3 C3 1.176(4) . ?
C45 C50 1.531(5) . ?
C45 C46 1.540(4) . ?
C33 C38 1.489(6) . ?
C33 C34 1.493(5) . ?
C50 C49 1.531(5) . ?
C39 C40 1.558(17) . ?
C39 C44 1.506(5) . ?
C39 C144 1.348(14) . ?
C39 C140 1.52(6) . ?
C49 C48 1.496(5) . ?
C40 C41 1.562(16) . ?
C46 C47 1.544(5) . ?
C48 C47 1.507(6) . ?
C36 C37 1.486(7) . ?
C36 C35 1.500(7) . ?
C43 C44 1.530(8) . ?
C43 C42 1.509(10) . ?
C42 C41 1.541(9) . ?
C38 C37 1.540(6) . ?
C34 C35 1.541(6) . ?
C55 C54 1.3900 . ?
C55 C56 1.3900 . ?
C54 C53 1.3900 . ?
C53 C52 1.3900 . ?
C52 C51 1.3900 . ?
C51 C56 1.3900 . ?
C51 C57 1.356(18) . ?
C154 C155 1.3900 . ?
C154 C153 1.3900 . ?
C155 C156 1.3900 . ?
C156 C151 1.3900 . ?
C151 C152 1.3900 . ?
C151 C157 1.493(14) . ?
C152 C153 1.3900 . ?
C143 C144 1.47(3) . ?
C143 C142 1.53(4) . ?
C140 C141 1.50(6) . ?
C141 C142 1.43(3) . ?

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
P1 Fe1 Al1 173.18(4) . . ?
C1 Fe1 P1 93.44(10) . . ?
C1 Fe1 Al1 79.74(10) . . ?
C1 Fe1 C2 121.88(15) . . ?
C2 Fe1 P1 94.59(9) . . ?
C2 Fe1 Al1 89.31(9) . . ?
C3 Fe1 P1 93.84(11) . . ?
C3 Fe1 Al1 89.54(11) . . ?
C3 Fe1 C1 121.37(16) . . ?
C3 Fe1 C2 115.33(17) . . ?
C45 P1 Fe1 116.08(10) . . ?
C33 P1 Fe1 118.48(10) . . ?
C33 P1 C45 101.01(15) . . ?
C39 P1 Fe1 114.37(11) . . ?
C39 P1 C45 101.44(14) . . ?
C39 P1 C33 103.04(16) . . ?
N2 Al1 Fe1 132.23(8) . . ?
N1 Al1 Fe1 132.36(8) . . ?
N1 Al1 N2 95.27(10) . . ?
C5 N2 Al1 125.59(19) . . ?
C5 N2 C9 117.7(2) . . ?
C9 N2 Al1 116.55(18) . . ?
C7 N1 Al1 125.76(19) . . ?
C7 N1 C21 117.2(2) . . ?
C21 N1 Al1 116.82(18) . . ?
N2 C5 C6 122.7(3) . . ?
N2 C5 C4 120.0(3) . . ?
C6 C5 C4 117.2(3) . . ?
C21 C26 C30 122.7(3) . . ?
C21 C26 C25 117.4(3) . . ?
C25 C26 C30 119.9(3) . . ?
C9 C14 C18 122.8(3) . . ?
C13 C14 C9 117.1(3) . . ?
C13 C14 C18 120.0(3) . . ?
N1 C7 C8 119.7(3) . . ?
N1 C7 C6 122.6(3) . . ?
C6 C7 C8 117.7(3) . . ?
C14 C9 N2 118.6(3) . . ?
C10 C9 N2 118.9(3) . . ?
C10 C9 C14 122.4(3) . . ?
C9 C10 C11 117.3(3) . . ?
C9 C10 C15 122.9(3) . . ?
C11 C10 C15 119.8(3) . . ?
C12 C11 C10 121.1(4) . . ?
C5 C6 C7 127.4(3) . . ?
C26 C21 N1 118.5(3) . . ?
C26 C21 C22 122.2(3) . . ?
C22 C21 N1 119.2(3) . . ?
C21 C22 C27 122.4(3) . . ?
C23 C22 C21 117.3(3) . . ?
C23 C22 C27 120.3(3) . . ?
C14 C18 C19 114.0(3) . . ?
C14 C18 C20 111.1(3) . . ?
C20 C18 C19 109.1(3) . . ?
C10 C15 C17 112.4(3) . . ?
C10 C15 C16 111.1(3) . . ?
C16 C15 C17 109.6(3) . . ?
C26 C30 C32 112.6(3) . . ?
C26 C30 C31 111.6(3) . . ?
C32 C30 C31 109.7(3) . . ?
C24 C25 C26 121.3(4) . . ?
C24 C23 C22 122.0(4) . . ?
C22 C27 C28 114.6(3) . . ?
C29 C27 C22 112.1(3) . . ?
C29 C27 C28 108.2(3) . . ?
C12 C13 C14 121.9(4) . . ?
C13 C12 C11 120.2(4) . . ?
C23 C24 C25 119.9(4) . . ?
O1 C1 Fe1 179.8(3) . . ?
O2 C2 Fe1 177.5(3) . . ?
O3 C3 Fe1 177.9(3) . . ?
C50 C45 P1 113.7(2) . . ?
C50 C45 C46 107.5(3) . . ?
C46 C45 P1 111.8(2) . . ?
C38 C33 P1 113.6(3) . . ?
C38 C33 C34 109.3(4) . . ?
C34 C33 P1 115.7(3) . . ?
C49 C50 C45 112.1(3) . . ?
C40 C39 P1 114.0(6) . . ?
C44 C39 P1 117.2(2) . . ?
C44 C39 C40 113.7(7) . . ?
C144 C39 P1 129.2(7) . . ?
C144 C39 C140 108(2) . . ?
C140 C39 P1 121(2) . . ?
C48 C49 C50 112.0(3) . . ?
C39 C40 C41 108.3(11) . . ?
C45 C46 C47 111.7(3) . . ?
C49 C48 C47 110.8(4) . . ?
C37 C36 C35 109.8(4) . . ?
C42 C43 C44 111.8(6) . . ?
C48 C47 C46 111.2(3) . . ?
C39 C44 C43 112.4(4) . . ?
C43 C42 C41 111.9(5) . . ?
C42 C41 C40 111.9(8) . . ?
C33 C38 C37 111.9(4) . . ?
C33 C34 C35 112.0(4) . . ?
C36 C37 C38 111.1(5) . . ?
C36 C35 C34 111.2(5) . . ?
C54 C55 C56 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C52 C51 C56 120.0 . . ?
C57 C51 C52 122.0(13) . . ?
C57 C51 C56 118.0(13) . . ?
C51 C56 C55 120.0 . . ?
C155 C154 C153 120.0 . . ?
C156 C155 C154 120.0 . . ?
C155 C156 C151 120.0 . . ?
C156 C151 C157 127.6(9) . . ?
C152 C151 C156 120.0 . . ?
C152 C151 C157 112.3(9) . . ?
C151 C152 C153 120.0 . . ?
C152 C153 C154 120.0 . . ?
C144 C143 C142 114(2) . . ?
C39 C144 C143 119.3(16) . . ?
C141 C140 C39 124(4) . . ?
C142 C141 C140 102(3) . . ?
C141 C142 C143 113(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.788
####################################################################### 
# 
# 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_3h
_database_code_depnum_ccdc_archive 'CCDC 2071018'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.14330060.v1 2021
loop_
_audit_author_name
_audit_author_address
'Richard Y Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H66 Al Cu N4 O4, 2(C7 H8)'
_chemical_formula_sum            'C64 H82 Al Cu N4 O4'
_chemical_formula_weight         1061.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H82 Al Cu N4 O4'
_chemical_oxdiff_usercomment     RK054
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   12.1523(2)
_cell_length_b                   27.1205(6)
_cell_length_c                   17.9897(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.1641(19)
_cell_angle_gamma                90
_cell_volume                     5882.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4535
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      73.4840
_cell_measurement_theta_min      4.0020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 11 0.0907
1 -5 -11 0.0128
0 17 -4 0.0068
0 -17 3 0.0322
7 0 -5 0.3372
-4 -14 5 0.1056
-1 4 11 0.0407

_exptl_crystal_size_max          0.633
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0018 3.9769 11.0002 -0.1930 -0.6847 -0.6682
1.0013 -4.9782 -11.0007 0.1094 0.7728 0.5989
0.0120 17.0063 -3.9807 0.9976 0.0899 -0.2190
-0.0116 -17.0042 2.9811 -0.9618 -0.0308 0.2707
7.0031 0.0006 -4.9938 -0.0544 0.8520 -0.4018
-4.0112 -14.0031 4.9810 -0.7493 -0.4929 0.4694
-1.0020 3.9783 10.9996 -0.1596 -0.7642 -0.5739

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18212
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         4.012
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  94.00   1.00   38.92    --   41.86-125.00 -90.00   88
  2  ω     29.00 114.00   1.00   38.92    --   41.86  38.00  60.00   85
  3  ω     38.00 127.00   1.00  155.10    --  106.38 -61.00 -90.00   89
  4  ω     80.00 171.00   1.00  155.10    --  106.38  77.00  30.00   91
  5  ω     36.00  88.00   1.00  155.10    --  106.38 -45.00  90.00   52
  6  ω     92.00 126.00   1.00  155.10    --  106.38 -45.00  90.00   34
  7  ω     49.00 138.00   1.00  155.10    --  106.38 -77.00 120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0332498000
_diffrn_orient_matrix_UB_12      0.0503208000
_diffrn_orient_matrix_UB_13      -0.0357393000
_diffrn_orient_matrix_UB_21      0.0795097000
_diffrn_orient_matrix_UB_22      -0.0086075000
_diffrn_orient_matrix_UB_23      -0.0591187000
_diffrn_orient_matrix_UB_31      -0.0942801000
_diffrn_orient_matrix_UB_32      -0.0249251000
_diffrn_orient_matrix_UB_33      -0.0517476000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6665
_reflns_number_total             10285
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10285
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+4.9460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1284
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C62 \\sim C58 \\sim C63 \\sim C59 \\sim C64 \\sim C60 \\sim C61: within 1.5A
with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Sof(C159)=Sof(H159)=Sof(C158)=Sof(C163)=Sof(H163)=Sof(C162)=Sof(H162)=
 Sof(C161)=Sof(H161)=Sof(C160)=Sof(H160)=Sof(C164)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=1-FVAR(1)
 Sof(C58)=Sof(C63)=Sof(H63)=Sof(C62)=Sof(H62)=Sof(C61)=Sof(H61)=Sof(C60)=
 Sof(H60)=Sof(C59)=Sof(H59)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C48(H48), C36(H36), C33(H33), C45(H45)
4.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C3(H3), C10(H10), C31(H31), C43(H43), C42(H42), C52(H52), C29(H29),
 C16(H16), C30(H30), C41(H41), C9(H9), C8(H8), C17(H17), C55(H55), C18(H18),
 C53(H53), C54(H54), C56(H56), C63(H63), C62(H62), C61(H61), C60(H60), C59(H59),
  C159(H159), C163(H163), C162(H162), C161(H161), C160(H160)
4.c Fitted hexagon refined as free rotating group:
 C58(C63,C62,C61,C60,C59), C159(C158,C163,C162,C161,C160)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C5(H5A,H5B,H5C), C22(H22A,H22B,H22C), C20(H20A,H20B,
 H20C), C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C50(H50A,H50B,H50C), C49(H49A,
 H49B,H49C), C38(H38A,H38B,H38C), C13(H13A,H13B,H13C), C34(H34A,H34B,H34C),
 C47(H47A,H47B,H47C), C21(H21A,H21B,H21C), C37(H37A,H37B,H37C), C35(H35A,H35B,
 H35C), C46(H46A,H46B,H46C), C57(H57A,H57B,H57C), C64(H64A,H64B,H64C),
 C164(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu1 Cu 0.53928(4) 0.64140(2) 0.82197(3) 0.02454(12) Uani 1 1 d . . . . .
Al1 Al 0.72718(7) 0.64089(4) 0.83348(5) 0.0222(2) Uani 1 1 d . . . . .
N2 N 0.4240(2) 0.60219(10) 0.76016(15) 0.0250(6) Uani 1 1 d . . . . .
N3 N 0.8283(2) 0.59652(10) 0.89047(15) 0.0224(6) Uani 1 1 d . . . . .
N4 N 0.8409(2) 0.66937(10) 0.78245(15) 0.0231(6) Uani 1 1 d . . . . .
O3 O 0.26361(18) 0.64255(10) 0.64962(14) 0.0362(6) Uani 1 1 d . . . . .
N1 N 0.4375(2) 0.66837(11) 0.89084(15) 0.0260(6) Uani 1 1 d . . . . .
O1 O 0.4716(2) 0.75080(10) 0.81800(15) 0.0429(7) Uani 1 1 d . . . . .
C25 C 0.9370(2) 0.64708(13) 0.77341(18) 0.0257(7) Uani 1 1 d . . . . .
C4 C 0.3327(3) 0.58845(12) 0.7889(2) 0.0266(7) Uani 1 1 d . . . . .
O2 O 0.4827(2) 0.66949(11) 1.05341(15) 0.0444(7) Uani 1 1 d . . . . .
C39 C 0.8215(3) 0.71762(12) 0.7484(2) 0.0258(7) Uani 1 1 d . . . . .
C23 C 0.9269(3) 0.58258(12) 0.8713(2) 0.0269(7) Uani 1 1 d . . . . .
C24 C 0.9725(3) 0.60436(12) 0.81203(19) 0.0264(7) Uani 1 1 d . . . . .
H24 H 1.033562 0.588545 0.796478 0.032 Uiso 1 1 calc R . . . .
C2 C 0.3393(3) 0.64879(13) 0.89643(19) 0.0279(8) Uani 1 1 d . . . . .
C3 C 0.2985(3) 0.60767(13) 0.8540(2) 0.0284(8) Uani 1 1 d . . . . .
H3 H 0.240465 0.590955 0.871965 0.034 Uiso 1 1 calc R . . . .
C26 C 1.0126(3) 0.66871(15) 0.7211(2) 0.0384(9) Uani 1 1 d . . . . .
H26A H 0.978210 0.665700 0.670314 0.058 Uiso 1 1 calc GR . . . .
H26B H 1.081861 0.651259 0.726938 0.058 Uiso 1 1 calc GR . . . .
H26C H 1.025655 0.702893 0.732953 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.7997(3) 0.57792(13) 0.9617(2) 0.0282(8) Uani 1 1 d . . . . .
C5 C 0.2570(3) 0.54958(14) 0.7490(2) 0.0348(9) Uani 1 1 d . . . . .
H5A H 0.210872 0.564484 0.707837 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.211229 0.535632 0.783378 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.301091 0.524066 0.730431 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.4264(3) 0.59192(13) 0.6829(2) 0.0273(7) Uani 1 1 d . . . . .
C6 C 0.4753(3) 0.71016(14) 0.9328(2) 0.0290(8) Uani 1 1 d . . . . .
C44 C 0.7721(3) 0.72174(13) 0.6737(2) 0.0296(8) Uani 1 1 d . . . . .
O4 O 0.5863(2) 0.54374(12) 0.71111(16) 0.0534(8) Uani 1 1 d . . . . .
C48 C 0.7220(3) 0.67802(14) 0.6285(2) 0.0366(9) Uani 1 1 d . . . . .
H48 H 0.738909 0.647995 0.657990 0.044 Uiso 1 1 calc R . . . .
C40 C 0.8541(3) 0.75938(13) 0.7908(2) 0.0305(8) Uani 1 1 d . . . . .
C32 C 0.7307(3) 0.53641(13) 0.9629(2) 0.0340(9) Uani 1 1 d . . . . .
C22 C 0.9939(3) 0.54284(14) 0.9146(2) 0.0378(9) Uani 1 1 d . . . . .
H22A H 1.024616 0.555469 0.962595 0.057 Uiso 1 1 calc GR . . . .
H22B H 1.052902 0.532531 0.887269 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.946894 0.515194 0.921496 0.057 Uiso 1 1 calc GR . . . .
C28 C 0.8402(3) 0.60326(15) 1.0278(2) 0.0335(8) Uani 1 1 d . . . . .
C11 C 0.5012(3) 0.71001(14) 1.0112(2) 0.0343(8) Uani 1 1 d . . . . .
C10 C 0.5445(3) 0.75209(16) 1.0484(2) 0.0437(10) Uani 1 1 d . . . . .
H10 H 0.559680 0.751778 1.100368 0.052 Uiso 1 1 calc R . . . .
C31 C 0.7078(3) 0.51947(15) 1.0329(2) 0.0414(10) Uani 1 1 d . . . . .
H31 H 0.664410 0.491406 1.035397 0.050 Uiso 1 1 calc R . . . .
C7 C 0.4982(3) 0.75331(14) 0.8944(2) 0.0345(8) Uani 1 1 d . . . . .
C43 C 0.7645(3) 0.76831(14) 0.6415(2) 0.0361(9) Uani 1 1 d . . . . .
H43 H 0.733702 0.771590 0.591718 0.043 Uiso 1 1 calc R . . . .
C42 C 0.8011(3) 0.80959(14) 0.6810(2) 0.0398(9) Uani 1 1 d . . . . .
H42 H 0.797038 0.840312 0.657863 0.048 Uiso 1 1 calc R . . . .
C20 C 0.2995(3) 0.69005(14) 0.6769(3) 0.0448(10) Uani 1 1 d . . . . .
H20A H 0.335968 0.706721 0.639731 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.350259 0.686377 0.721939 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.236542 0.708989 0.687403 0.067 Uiso 1 1 calc GR . . . .
C15 C 0.3474(3) 0.61306(14) 0.6284(2) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.2642(3) 0.67037(16) 0.9494(2) 0.0410(10) Uani 1 1 d . . . . .
H1A H 0.290422 0.660684 0.999825 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.190023 0.658408 0.936104 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.264660 0.705687 0.945760 0.062 Uiso 1 1 calc GR . . . .
C36 C 0.6809(3) 0.50988(14) 0.8925(2) 0.0396(9) Uani 1 1 d . . . . .
H36 H 0.701548 0.528084 0.849266 0.047 Uiso 1 1 calc R . . . .
C19 C 0.5089(3) 0.56302(15) 0.6568(2) 0.0382(9) Uani 1 1 d . . . . .
C33 C 0.9093(3) 0.64965(15) 1.0279(2) 0.0386(9) Uani 1 1 d . . . . .
H33 H 0.923843 0.655800 0.976368 0.046 Uiso 1 1 calc R . . . .
C52 C 0.9793(4) 0.4849(2) 0.7048(3) 0.0630(14) Uani 1 1 d . . . . .
H52 H 1.029490 0.507067 0.729659 0.076 Uiso 1 1 calc R . . . .
C29 C 0.8129(3) 0.58488(17) 1.0957(2) 0.0445(10) Uani 1 1 d . . . . .
H29 H 0.839036 0.600946 1.140083 0.053 Uiso 1 1 calc R . . . .
C16 C 0.3474(3) 0.60425(15) 0.5527(2) 0.0420(10) Uani 1 1 d . . . . .
H16 H 0.293134 0.618178 0.517991 0.050 Uiso 1 1 calc R . . . .
C30 C 0.7482(3) 0.54354(17) 1.0982(2) 0.0477(11) Uani 1 1 d . . . . .
H30 H 0.731500 0.531745 1.144057 0.057 Uiso 1 1 calc R . . . .
C41 C 0.8442(3) 0.80521(14) 0.7560(2) 0.0381(9) Uani 1 1 d . . . . .
H41 H 0.866829 0.833347 0.783271 0.046 Uiso 1 1 calc R . . . .
C9 C 0.5647(3) 0.79360(16) 1.0101(3) 0.0482(11) Uani 1 1 d . . . . .
H9 H 0.594336 0.821231 1.035933 0.058 Uiso 1 1 calc R . . . .
C8 C 0.5413(3) 0.79500(15) 0.9319(3) 0.0443(10) Uani 1 1 d . . . . .
H8 H 0.554528 0.823444 0.905508 0.053 Uiso 1 1 calc R . . . .
C12 C 0.5220(4) 0.78545(17) 0.7742(3) 0.0529(11) Uani 1 1 d . . . . .
H12A H 0.506871 0.776632 0.722216 0.079 Uiso 1 1 calc GR . . . .
H12B H 0.600731 0.785545 0.788909 0.079 Uiso 1 1 calc GR . . . .
H12C H 0.492717 0.817697 0.781615 0.079 Uiso 1 1 calc GR . . . .
C17 C 0.4283(4) 0.57467(17) 0.5293(2) 0.0495(11) Uani 1 1 d . . . . .
H17 H 0.428343 0.568424 0.478495 0.059 Uiso 1 1 calc R . . . .
C55 C 0.8335(4) 0.41934(18) 0.6334(3) 0.0598(13) Uani 1 1 d . . . . .
H55 H 0.783575 0.396916 0.608918 0.072 Uiso 1 1 calc R . . . .
C18 C 0.5096(4) 0.55414(16) 0.5807(2) 0.0492(11) Uani 1 1 d . . . . .
H18 H 0.564463 0.534450 0.564408 0.059 Uiso 1 1 calc R . . . .
C45 C 0.8999(3) 0.75626(14) 0.8738(2) 0.0390(9) Uani 1 1 d . . . . .
H45 H 0.870892 0.725818 0.893386 0.047 Uiso 1 1 calc R . . . .
C50 C 0.5959(3) 0.68398(17) 0.6145(2) 0.0491(11) Uani 1 1 d . . . . .
H50A H 0.566286 0.684093 0.661593 0.074 Uiso 1 1 calc GR . . . .
H50B H 0.564308 0.657076 0.584399 0.074 Uiso 1 1 calc GR . . . .
H50C H 0.577852 0.714523 0.588884 0.074 Uiso 1 1 calc GR . . . .
C49 C 0.7678(4) 0.67192(19) 0.5529(3) 0.0585(13) Uani 1 1 d . . . . .
H49A H 0.751441 0.700966 0.523023 0.088 Uiso 1 1 calc GR . . . .
H49B H 0.733736 0.643812 0.526928 0.088 Uiso 1 1 calc GR . . . .
H49C H 0.846595 0.667177 0.561562 0.088 Uiso 1 1 calc GR . . . .
C38 C 0.5540(3) 0.50923(16) 0.8870(3) 0.0466(10) Uani 1 1 d . . . . .
H38A H 0.531678 0.489584 0.926931 0.070 Uiso 1 1 calc GR . . . .
H38B H 0.523651 0.495410 0.839722 0.070 Uiso 1 1 calc GR . . . .
H38C H 0.527071 0.542298 0.890922 0.070 Uiso 1 1 calc GR . . . .
C51 C 0.9393(4) 0.49342(18) 0.6304(3) 0.0575(13) Uani 1 1 d . . . . .
C13 C 0.5358(4) 0.62572(16) 1.0378(3) 0.0543(12) Uani 1 1 d . . . . .
H13A H 0.490788 0.608131 0.998865 0.081 Uiso 1 1 calc GR . . . .
H13B H 0.546960 0.605730 1.082104 0.081 Uiso 1 1 calc GR . . . .
H13C H 0.606300 0.633228 1.021578 0.081 Uiso 1 1 calc GR . . . .
C53 C 0.9470(4) 0.4448(2) 0.7428(3) 0.0657(14) Uani 1 1 d . . . . .
H53 H 0.975618 0.440128 0.792686 0.079 Uiso 1 1 calc R . . . .
C54 C 0.8730(4) 0.41149(18) 0.7080(3) 0.0615(13) Uani 1 1 d . . . . .
H54 H 0.850042 0.384404 0.733810 0.074 Uiso 1 1 calc R . . . .
C34 C 1.0211(4) 0.6450(2) 1.0769(3) 0.0624(13) Uani 1 1 d . . . . .
H34A H 1.009027 0.638747 1.127772 0.094 Uiso 1 1 calc GR . . . .
H34B H 1.062140 0.675053 1.074531 0.094 Uiso 1 1 calc GR . . . .
H34C H 1.062276 0.618168 1.059062 0.094 Uiso 1 1 calc GR . . . .
C47 C 0.8622(4) 0.79852(19) 0.9198(3) 0.0618(13) Uani 1 1 d . . . . .
H47A H 0.897521 0.828460 0.907007 0.093 Uiso 1 1 calc GR . . . .
H47B H 0.882035 0.791702 0.972150 0.093 Uiso 1 1 calc GR . . . .
H47C H 0.783184 0.802130 0.909443 0.093 Uiso 1 1 calc GR . . . .
C56 C 0.8658(4) 0.45923(18) 0.5946(3) 0.0554(12) Uani 1 1 d . . . . .
H56 H 0.838464 0.463390 0.544385 0.066 Uiso 1 1 calc R . . . .
C21 C 0.6786(5) 0.5197(3) 0.6858(3) 0.093(2) Uani 1 1 d . . . . .
H21A H 0.654391 0.489813 0.660241 0.139 Uiso 1 1 calc GR . . . .
H21B H 0.732470 0.512079 0.727880 0.139 Uiso 1 1 calc GR . . . .
H21C H 0.711409 0.541039 0.652021 0.139 Uiso 1 1 calc GR . . . .
C37 C 0.7248(4) 0.45735(17) 0.8887(3) 0.0653(15) Uani 1 1 d . . . . .
H37A H 0.804024 0.458138 0.889932 0.098 Uiso 1 1 calc GR . . . .
H37B H 0.692333 0.442021 0.843112 0.098 Uiso 1 1 calc GR . . . .
H37C H 0.705812 0.438830 0.930787 0.098 Uiso 1 1 calc GR . . . .
C35 C 0.8447(4) 0.69368(17) 1.0530(3) 0.0622(13) Uani 1 1 d . . . . .
H35A H 0.777213 0.697640 1.019645 0.093 Uiso 1 1 calc GR . . . .
H35B H 0.888897 0.722967 1.052136 0.093 Uiso 1 1 calc GR . . . .
H35C H 0.827466 0.688095 1.102950 0.093 Uiso 1 1 calc GR . . . .
C46 C 1.0240(4) 0.7526(3) 0.8854(3) 0.088(2) Uani 1 1 d . . . . .
H46A H 1.046847 0.723802 0.860209 0.133 Uiso 1 1 calc GR . . . .
H46B H 1.049260 0.750095 0.938001 0.133 Uiso 1 1 calc GR . . . .
H46C H 1.055448 0.781403 0.865386 0.133 Uiso 1 1 calc GR . . . .
C57 C 0.9723(5) 0.5391(2) 0.5910(4) 0.0893(19) Uani 1 1 d . . . . .
H57A H 0.945480 0.567731 0.614391 0.134 Uiso 1 1 calc GR . . . .
H57B H 0.940867 0.538023 0.539313 0.134 Uiso 1 1 calc GR . . . .
H57C H 1.051702 0.540652 0.594035 0.134 Uiso 1 1 calc GR . . . .
C58 C 0.2053(5) 0.9148(2) 0.8529(3) 0.069(2) Uani 0.711(10) 1 d . U P A 1
C63 C 0.1096(4) 0.92363(19) 0.8038(4) 0.071(3) Uani 0.711(10) 1 d G U P A 1
H63 H 0.068086 0.951954 0.808876 0.086 Uiso 0.711(10) 1 calc R . P A 1
C62 C 0.0761(4) 0.8901(3) 0.7470(3) 0.076(3) Uani 0.711(10) 1 d G U P A 1
H62 H 0.012153 0.895985 0.714128 0.092 Uiso 0.711(10) 1 calc R . P A 1
C61 C 0.1382(5) 0.8478(2) 0.7394(3) 0.092(3) Uani 0.711(10) 1 d G U P A 1
H61 H 0.115809 0.825338 0.701383 0.110 Uiso 0.711(10) 1 calc R . P A 1
C60 C 0.2338(5) 0.8390(2) 0.7885(4) 0.089(3) Uani 0.711(10) 1 d G U P A 1
H60 H 0.275400 0.810659 0.783386 0.107 Uiso 0.711(10) 1 calc R . P A 1
C59 C 0.2674(4) 0.8725(3) 0.8453(4) 0.085(11) Uani 0.711(10) 1 d G U P A 1
H59 H 0.331335 0.866627 0.878135 0.102 Uiso 0.711(10) 1 calc R . P A 1
C64 C 0.2427(9) 0.9525(4) 0.9122(5) 0.099(4) Uani 0.711(10) 1 d . U P A 1
H64A H 0.200955 0.982297 0.902226 0.149 Uiso 0.711(10) 1 calc GR . P A 1
H64B H 0.320162 0.959224 0.911680 0.149 Uiso 0.711(10) 1 calc GR . P A 1
H64C H 0.230920 0.939866 0.960418 0.149 Uiso 0.711(10) 1 calc GR . P A 1
C159 C 0.2666(13) 0.8710(7) 0.8416(13) 0.09(3) Uiso 0.289(10) 1 d . . P A 2
H159 H 0.329024 0.850919 0.848761 0.105 Uiso 0.289(10) 1 calc R . P A 2
C158 C 0.1785(16) 0.8587(6) 0.7879(11) 0.083(7) Uiso 0.289(10) 1 d G . P A 2
C163 C 0.0852(14) 0.8888(8) 0.7771(10) 0.094(10) Uiso 0.289(10) 1 d G . P A 2
H163 H 0.026295 0.880512 0.741192 0.113 Uiso 0.289(10) 1 calc R . P A 2
C162 C 0.0800(15) 0.9311(7) 0.8200(13) 0.112(12) Uiso 0.289(10) 1 d G . P A 2
H162 H 0.017623 0.951231 0.812788 0.134 Uiso 0.289(10) 1 calc R . P A 2
C161 C 0.1681(19) 0.9434(6) 0.8737(12) 0.116(10) Uiso 0.289(10) 1 d G . P A 2
H161 H 0.164651 0.971795 0.902371 0.139 Uiso 0.289(10) 1 calc R . P A 2
C160 C 0.2614(16) 0.9134(8) 0.8844(12) 0.147(15) Uiso 0.289(10) 1 d G . P A 2
H160 H 0.320352 0.921640 0.920358 0.176 Uiso 0.289(10) 1 calc R . P A 2
C164 C 0.181(3) 0.8133(11) 0.7429(17) 0.122(11) Uiso 0.289(10) 1 d . . P A 2
H16A H 0.225055 0.818847 0.702828 0.183 Uiso 0.289(10) 1 calc GR . P A 2
H16B H 0.107129 0.804466 0.722502 0.183 Uiso 0.289(10) 1 calc GR . P A 2
H16C H 0.213442 0.787033 0.774188 0.183 Uiso 0.289(10) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Al1 2.2670(9) . ?
Cu1 N2 1.985(3) . ?
Cu1 N1 1.995(3) . ?
Al1 N3 1.922(3) . ?
Al1 N4 1.915(3) . ?
N2 C4 1.335(4) . ?
N2 C14 1.422(4) . ?
N3 C23 1.343(4) . ?
N3 C27 1.459(4) . ?
N4 C25 1.343(4) . ?
N4 C39 1.451(4) . ?
O3 C20 1.427(5) . ?
O3 C15 1.385(5) . ?
N1 C2 1.321(4) . ?
N1 C6 1.406(5) . ?
O1 C7 1.374(5) . ?
O1 C12 1.414(5) . ?
C25 C24 1.391(5) . ?
C25 C26 1.512(4) . ?
C4 C3 1.391(5) . ?
C4 C5 1.520(5) . ?
O2 C11 1.370(5) . ?
O2 C13 1.396(5) . ?
C39 C44 1.406(5) . ?
C39 C40 1.395(5) . ?
C23 C24 1.393(5) . ?
C23 C22 1.507(5) . ?
C2 C3 1.407(5) . ?
C2 C1 1.517(5) . ?
C27 C32 1.406(5) . ?
C27 C28 1.408(5) . ?
C14 C15 1.405(5) . ?
C14 C19 1.399(5) . ?
C6 C11 1.407(5) . ?
C6 C7 1.404(5) . ?
C44 C48 1.522(5) . ?
C44 C43 1.388(5) . ?
O4 C19 1.372(5) . ?
O4 C21 1.421(5) . ?
C48 C50 1.531(5) . ?
C48 C49 1.541(6) . ?
C40 C41 1.390(5) . ?
C40 C45 1.530(5) . ?
C32 C31 1.400(5) . ?
C32 C36 1.516(6) . ?
C28 C33 1.512(5) . ?
C28 C29 1.397(5) . ?
C11 C10 1.392(6) . ?
C10 C9 1.358(6) . ?
C31 C30 1.380(6) . ?
C7 C8 1.385(5) . ?
C43 C42 1.371(6) . ?
C42 C41 1.390(6) . ?
C15 C16 1.383(5) . ?
C36 C38 1.534(5) . ?
C36 C37 1.526(6) . ?
C19 C18 1.391(6) . ?
C33 C34 1.530(5) . ?
C33 C35 1.527(6) . ?
C52 C51 1.386(7) . ?
C52 C53 1.367(7) . ?
C29 C30 1.373(6) . ?
C16 C17 1.375(6) . ?
C9 C8 1.401(6) . ?
C17 C18 1.383(6) . ?
C55 C54 1.385(7) . ?
C55 C56 1.371(7) . ?
C45 C47 1.518(6) . ?
C45 C46 1.501(6) . ?
C51 C56 1.389(6) . ?
C51 C57 1.507(7) . ?
C53 C54 1.370(7) . ?
C58 C63 1.3900 . ?
C58 C59 1.3900 . ?
C58 C64 1.505(10) . ?
C63 C62 1.3900 . ?
C62 C61 1.3900 . ?
C61 C60 1.3900 . ?
C60 C59 1.3900 . ?
C159 C158 1.3900 . ?
C159 C160 1.3900 . ?
C158 C163 1.3900 . ?
C158 C164 1.48(3) . ?
C163 C162 1.3900 . ?
C162 C161 1.3900 . ?
C161 C160 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 Al1 132.86(8) . . ?
N2 Cu1 N1 95.47(11) . . ?
N1 Cu1 Al1 129.85(8) . . ?
N3 Al1 Cu1 128.47(9) . . ?
N4 Al1 Cu1 137.12(9) . . ?
N4 Al1 N3 93.25(12) . . ?
C4 N2 Cu1 119.7(2) . . ?
C4 N2 C14 116.4(3) . . ?
C14 N2 Cu1 123.6(2) . . ?
C23 N3 Al1 124.9(2) . . ?
C23 N3 C27 116.5(3) . . ?
C27 N3 Al1 118.6(2) . . ?
C25 N4 Al1 124.5(2) . . ?
C25 N4 C39 116.9(3) . . ?
C39 N4 Al1 118.5(2) . . ?
C15 O3 C20 114.3(3) . . ?
C2 N1 Cu1 122.4(2) . . ?
C2 N1 C6 121.4(3) . . ?
C6 N1 Cu1 116.3(2) . . ?
C7 O1 C12 117.5(3) . . ?
N4 C25 C24 122.3(3) . . ?
N4 C25 C26 120.3(3) . . ?
C24 C25 C26 117.3(3) . . ?
N2 C4 C3 124.9(3) . . ?
N2 C4 C5 119.6(3) . . ?
C3 C4 C5 115.6(3) . . ?
C11 O2 C13 117.2(3) . . ?
C44 C39 N4 120.2(3) . . ?
C40 C39 N4 118.8(3) . . ?
C40 C39 C44 121.1(3) . . ?
N3 C23 C24 122.0(3) . . ?
N3 C23 C22 120.7(3) . . ?
C24 C23 C22 117.3(3) . . ?
C25 C24 C23 127.4(3) . . ?
N1 C2 C3 122.5(3) . . ?
N1 C2 C1 120.8(3) . . ?
C3 C2 C1 116.6(3) . . ?
C4 C3 C2 129.2(3) . . ?
C32 C27 N3 119.9(3) . . ?
C32 C27 C28 121.6(3) . . ?
C28 C27 N3 118.5(3) . . ?
C15 C14 N2 120.4(3) . . ?
C19 C14 N2 122.7(3) . . ?
C19 C14 C15 116.8(3) . . ?
N1 C6 C11 123.6(3) . . ?
C7 C6 N1 118.7(3) . . ?
C7 C6 C11 117.5(3) . . ?
C39 C44 C48 122.9(3) . . ?
C43 C44 C39 118.0(3) . . ?
C43 C44 C48 119.0(3) . . ?
C19 O4 C21 116.4(3) . . ?
C44 C48 C50 109.3(3) . . ?
C44 C48 C49 113.0(3) . . ?
C50 C48 C49 109.3(3) . . ?
C39 C40 C45 122.2(3) . . ?
C41 C40 C39 118.5(3) . . ?
C41 C40 C45 119.3(3) . . ?
C27 C32 C36 123.0(3) . . ?
C31 C32 C27 117.5(4) . . ?
C31 C32 C36 119.5(3) . . ?
C27 C28 C33 122.8(3) . . ?
C29 C28 C27 117.9(4) . . ?
C29 C28 C33 119.2(4) . . ?
O2 C11 C6 121.7(3) . . ?
O2 C11 C10 118.0(4) . . ?
C10 C11 C6 120.2(4) . . ?
C9 C10 C11 121.1(4) . . ?
C30 C31 C32 121.4(4) . . ?
O1 C7 C6 114.5(3) . . ?
O1 C7 C8 123.7(4) . . ?
C8 C7 C6 121.9(4) . . ?
C42 C43 C44 121.7(4) . . ?
C43 C42 C41 119.5(4) . . ?
O3 C15 C14 120.4(3) . . ?
C16 C15 O3 117.4(3) . . ?
C16 C15 C14 122.2(4) . . ?
C32 C36 C38 110.7(3) . . ?
C32 C36 C37 112.0(4) . . ?
C37 C36 C38 109.9(3) . . ?
O4 C19 C14 115.5(3) . . ?
O4 C19 C18 123.2(4) . . ?
C18 C19 C14 121.3(4) . . ?
C28 C33 C34 112.6(4) . . ?
C28 C33 C35 110.2(3) . . ?
C35 C33 C34 110.3(4) . . ?
C53 C52 C51 121.8(5) . . ?
C30 C29 C28 121.3(4) . . ?
C17 C16 C15 119.3(4) . . ?
C29 C30 C31 120.2(4) . . ?
C42 C41 C40 120.9(4) . . ?
C10 C9 C8 120.3(4) . . ?
C7 C8 C9 118.9(4) . . ?
C16 C17 C18 120.6(4) . . ?
C56 C55 C54 121.9(5) . . ?
C17 C18 C19 119.8(4) . . ?
C47 C45 C40 113.1(3) . . ?
C46 C45 C40 112.1(4) . . ?
C46 C45 C47 110.0(4) . . ?
C52 C51 C56 117.7(5) . . ?
C52 C51 C57 120.7(5) . . ?
C56 C51 C57 121.6(5) . . ?
C52 C53 C54 120.7(5) . . ?
C53 C54 C55 118.0(5) . . ?
C55 C56 C51 120.0(5) . . ?
C63 C58 C59 120.0 . . ?
C63 C58 C64 119.3(6) . . ?
C59 C58 C64 120.7(6) . . ?
C58 C63 C62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C62 C61 C60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C60 C59 C58 120.0 . . ?
C158 C159 C160 120.0 . . ?
C159 C158 C164 120.9(18) . . ?
C163 C158 C159 120.0 . . ?
C163 C158 C164 119.1(18) . . ?
C158 C163 C162 120.0 . . ?
C161 C162 C163 120.0 . . ?
C160 C161 C162 120.0 . . ?
C161 C160 C159 120.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.210
_oxdiff_exptl_absorpt_empirical_full_min 0.717

#===END
####################################################################### 
# 
# 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_3g
_database_code_depnum_ccdc_archive 'CCDC 2071017'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.14330060.v1 2021
loop_
_audit_author_name
_audit_author_address
'Richard Y Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2018-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H54 Al Cl4 Cu N4'
_chemical_formula_sum            'C46 H54 Al Cl4 Cu N4'
_chemical_formula_weight         895.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H54 Al Cl4 Cu N4'
_chemical_oxdiff_usercomment     RK052
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   11.11938(13)
_cell_length_b                   20.2656(2)
_cell_length_c                   20.5958(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.1813(10)
_cell_angle_gamma                90
_cell_volume                     4614.09(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5435
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      73.5860
_cell_measurement_theta_min      4.3040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.252
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 12 -6 0.0325
-1 -12 6 0.0250
-7 2 3 0.0850
3 -11 4 0.0426
1 -6 -12 0.0165
-1 5 12 0.0254
5 -10 3 0.0557
2 9 9 0.0290

_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9890 12.0032 -6.0123 -0.7319 0.0821 -0.7260
-1.0092 -12.0031 6.0153 0.5033 -0.1170 0.8808
-6.9932 2.0042 3.0036 -0.8138 0.1496 0.5397
2.9885 -11.0043 4.0099 0.8756 -0.1346 0.4548
0.9989 -6.0137 -11.9783 0.0882 -0.9891 -0.1697
-0.9996 5.0131 11.9800 -0.0479 0.9489 0.2201
4.9876 -10.0046 3.0063 1.0416 -0.1233 0.2166
2.0014 9.0131 8.9721 0.0668 0.9707 -0.3128

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15323
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.851
_diffrn_reflns_theta_min         4.318
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  92.00   1.00    9.63    --   41.98-125.00  60.00   89
  2  ω    -11.00  70.00   1.00    9.63    --   41.98 -57.00 150.00   81
  3  ω     35.00 121.00   1.00   60.96    --  106.38-125.00 -60.00   86
  4  ω     79.00 170.00   1.00   60.96    --  106.38  61.00-180.00   91
  5  ω     39.00 129.00   1.00   60.96    --  106.38 -61.00  30.00   90
  6  ω     81.00 168.00   1.00   60.96    --  106.38 125.00  60.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1144451000
_diffrn_orient_matrix_UB_12      -0.0403174000
_diffrn_orient_matrix_UB_13      0.0224177000
_diffrn_orient_matrix_UB_21      0.0175597000
_diffrn_orient_matrix_UB_22      0.0402564000
_diffrn_orient_matrix_UB_23      0.0638285000
_diffrn_orient_matrix_UB_31      -0.0774408000
_diffrn_orient_matrix_UB_32      -0.0503443000
_diffrn_orient_matrix_UB_33      0.0329814000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6828
_reflns_number_total             8930
_reflns_odcompleteness_completeness 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1177
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C41(H41), C44(H44), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C9(H9), C20(H20), C26(H26), C3(H3), C15(H15), C16(H16), C27(H27),
 C39(H39), C10(H10), C8(H8), C38(H38), C37(H37), C14(H14)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C),
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C46(H46A,H46B,H46C), C34(H34A,H34B,H34C), C18(H18A,H18B,H18C), C45(H45A,
 H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.06427(3) 0.88889(2) 0.32092(2) 0.02491(10) Uani 1 1 d . . . . .
Al1 Al 0.11666(6) 0.83259(3) 0.32079(3) 0.02303(14) Uani 1 1 d . . . . .
Cl4 Cl -0.17289(7) 0.85448(4) 0.51025(4) 0.04727(18) Uani 1 1 d . . . . .
Cl3 Cl -0.29480(8) 0.76737(4) 0.26484(4) 0.05080(19) Uani 1 1 d . . . . .
Cl1 Cl -0.21108(8) 0.93794(5) 0.14555(4) 0.0605(2) Uani 1 1 d . . . . .
Cl2 Cl 0.06859(8) 1.07212(4) 0.33096(5) 0.0572(2) Uani 1 1 d . . . . .
N1 N -0.12550(19) 0.97510(10) 0.28291(11) 0.0293(4) Uani 1 1 d . . . . .
N3 N 0.22239(18) 0.79018(10) 0.38796(10) 0.0247(4) Uani 1 1 d . . . . .
N2 N -0.21503(18) 0.86954(10) 0.36333(11) 0.0268(4) Uani 1 1 d . . . . .
N4 N 0.21989(18) 0.81052(10) 0.25493(10) 0.0250(4) Uani 1 1 d . . . . .
C21 C 0.3313(2) 0.76361(12) 0.38280(12) 0.0255(5) Uani 1 1 d . . . . .
C2 C -0.2278(2) 1.00325(12) 0.29663(13) 0.0313(5) Uani 1 1 d . . . . .
C13 C -0.2697(2) 0.75310(14) 0.34783(14) 0.0340(6) Uani 1 1 d . . . . .
C19 C 0.3220(2) 0.77472(12) 0.26192(12) 0.0262(5) Uani 1 1 d . . . . .
C29 C 0.3607(3) 0.92136(15) 0.21467(16) 0.0391(6) Uani 1 1 d . . . . .
H29 H 0.388492 0.887266 0.246551 0.047 Uiso 1 1 calc R . . . .
C25 C 0.2147(3) 0.92127(16) 0.11146(14) 0.0417(7) Uani 1 1 d . . . . .
H25 H 0.257392 0.956977 0.097207 0.050 Uiso 1 1 calc R . . . .
C5 C -0.4195(2) 0.89251(14) 0.39417(15) 0.0381(6) Uani 1 1 d . . . . .
H5A H -0.459465 0.857215 0.369345 0.057 Uiso 1 1 calc GR . . . .
H5B H -0.472807 0.929784 0.393938 0.057 Uiso 1 1 calc GR . . . .
H5C H -0.397946 0.878196 0.438321 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.0514(3) 1.07039(17) 0.1376(2) 0.0575(10) Uani 1 1 d . . . . .
H9 H 0.089125 1.091985 0.105469 0.069 Uiso 1 1 calc R . . . .
C12 C -0.2321(2) 0.80623(12) 0.38890(13) 0.0281(5) Uani 1 1 d . . . . .
C20 C 0.3759(2) 0.75429(12) 0.32295(12) 0.0271(5) Uani 1 1 d . . . . .
H20 H 0.449309 0.732159 0.323652 0.033 Uiso 1 1 calc R . . . .
C6 C -0.0649(2) 1.00618(12) 0.23495(14) 0.0321(5) Uani 1 1 d . . . . .
C1 C -0.2649(3) 1.06994(14) 0.26756(17) 0.0427(7) Uani 1 1 d . . . . .
H1A H -0.200305 1.100954 0.277545 0.064 Uiso 1 1 calc GR . . . .
H1B H -0.335895 1.085212 0.285699 0.064 Uiso 1 1 calc GR . . . .
H1C H -0.282018 1.065867 0.221044 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.2522(2) 0.89295(14) 0.17205(13) 0.0324(5) Uani 1 1 d . . . . .
C26 C 0.1165(3) 0.89764(18) 0.07249(14) 0.0466(7) Uani 1 1 d . . . . .
H26 H 0.092668 0.917747 0.032574 0.056 Uiso 1 1 calc R . . . .
C28 C 0.0859(3) 0.81340(15) 0.15198(13) 0.0357(6) Uani 1 1 d . . . . .
C3 C -0.3074(2) 0.97489(13) 0.33684(14) 0.0320(5) Uani 1 1 d . . . . .
H3 H -0.370253 1.002038 0.346881 0.038 Uiso 1 1 calc R . . . .
C15 C -0.2690(3) 0.67816(14) 0.43733(17) 0.0416(7) Uani 1 1 d . . . . .
H15 H -0.280768 0.635943 0.453196 0.050 Uiso 1 1 calc R . . . .
C35 C 0.1787(2) 0.78675(13) 0.45183(12) 0.0283(5) Uani 1 1 d . . . . .
C23 C 0.1856(2) 0.83898(13) 0.19130(12) 0.0287(5) Uani 1 1 d . . . . .
C16 C -0.2314(3) 0.72847(15) 0.47987(16) 0.0397(6) Uani 1 1 d . . . . .
H16 H -0.218092 0.720455 0.524528 0.048 Uiso 1 1 calc R . . . .
C4 C -0.3063(2) 0.91196(13) 0.36403(13) 0.0290(5) Uani 1 1 d . . . . .
C27 C 0.0525(3) 0.84407(17) 0.09222(14) 0.0435(7) Uani 1 1 d . . . . .
H27 H -0.013685 0.828297 0.065241 0.052 Uiso 1 1 calc R . . . .
C17 C -0.2136(2) 0.79129(13) 0.45541(13) 0.0317(5) Uani 1 1 d . . . . .
C41 C 0.1335(3) 0.66482(15) 0.42824(17) 0.0430(7) Uani 1 1 d . . . . .
H41 H 0.206271 0.667742 0.405414 0.052 Uiso 1 1 calc R . . . .
C22 C 0.4108(2) 0.74252(14) 0.44279(12) 0.0313(5) Uani 1 1 d . . . . .
H22A H 0.425179 0.779450 0.471772 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.486501 0.726663 0.430478 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.371622 0.707950 0.464452 0.047 Uiso 1 1 calc GR . . . .
C40 C 0.1815(2) 0.84303(15) 0.49101(13) 0.0350(6) Uani 1 1 d . . . . .
C39 C 0.1391(3) 0.8372(2) 0.55230(14) 0.0478(8) Uani 1 1 d . . . . .
H39 H 0.141451 0.873764 0.579726 0.057 Uiso 1 1 calc R . . . .
C10 C 0.0850(3) 1.08391(15) 0.2025(2) 0.0533(9) Uani 1 1 d . . . . .
H10 H 0.146022 1.114340 0.214398 0.064 Uiso 1 1 calc R . . . .
C8 C -0.0388(3) 1.02452(18) 0.12019(17) 0.0535(9) Uani 1 1 d . . . . .
H8 H -0.060973 1.014637 0.076438 0.064 Uiso 1 1 calc R . . . .
C11 C 0.0279(3) 1.05214(13) 0.24972(16) 0.0392(6) Uani 1 1 d . . . . .
C44 C 0.2320(3) 0.90839(16) 0.47099(15) 0.0468(7) Uani 1 1 d . . . . .
H44 H 0.249446 0.904454 0.425520 0.056 Uiso 1 1 calc R . . . .
C38 C 0.0942(3) 0.7785(2) 0.57270(15) 0.0538(9) Uani 1 1 d . . . . .
H38 H 0.065321 0.775724 0.613339 0.065 Uiso 1 1 calc R . . . .
C33 C -0.1115(3) 0.7479(2) 0.13978(17) 0.0547(9) Uani 1 1 d . . . . .
H33A H -0.152850 0.788750 0.145379 0.082 Uiso 1 1 calc GR . . . .
H33B H -0.152796 0.712708 0.159354 0.082 Uiso 1 1 calc GR . . . .
H33C H -0.110358 0.739199 0.094032 0.082 Uiso 1 1 calc GR . . . .
C7 C -0.0956(3) 0.99357(15) 0.16836(15) 0.0399(6) Uani 1 1 d . . . . .
C31 C 0.4669(4) 0.9372(3) 0.1758(2) 0.0729(12) Uani 1 1 d . . . . .
H31A H 0.484071 0.899512 0.150088 0.109 Uiso 1 1 calc GR . . . .
H31B H 0.536886 0.947766 0.205462 0.109 Uiso 1 1 calc GR . . . .
H31C H 0.446412 0.974090 0.147624 0.109 Uiso 1 1 calc GR . . . .
C36 C 0.1336(2) 0.72581(15) 0.47136(14) 0.0360(6) Uani 1 1 d . . . . .
C37 C 0.0920(3) 0.72340(19) 0.53282(16) 0.0487(8) Uani 1 1 d . . . . .
H37 H 0.061987 0.683847 0.547371 0.058 Uiso 1 1 calc R . . . .
C14 C -0.2892(3) 0.69061(14) 0.37116(16) 0.0397(6) Uani 1 1 d . . . . .
H14 H -0.315720 0.656982 0.342402 0.048 Uiso 1 1 calc R . . . .
C32 C 0.0175(3) 0.75268(17) 0.17237(15) 0.0449(7) Uani 1 1 d . . . . .
H32 H 0.012997 0.756139 0.219504 0.054 Uiso 1 1 calc R . . . .
C30 C 0.3254(4) 0.9806(2) 0.2529(3) 0.0741(14) Uani 1 1 d . . . . .
H30A H 0.302692 1.016275 0.223421 0.111 Uiso 1 1 calc GR . . . .
H30B H 0.392790 0.993943 0.283176 0.111 Uiso 1 1 calc GR . . . .
H30C H 0.258354 0.969350 0.276480 0.111 Uiso 1 1 calc GR . . . .
C42 C 0.0259(3) 0.6648(2) 0.3755(2) 0.0653(10) Uani 1 1 d . . . . .
H42A H -0.047726 0.660600 0.395550 0.098 Uiso 1 1 calc GR . . . .
H42B H 0.033128 0.628379 0.346352 0.098 Uiso 1 1 calc GR . . . .
H42C H 0.024750 0.705394 0.351414 0.098 Uiso 1 1 calc GR . . . .
C43 C 0.1420(7) 0.6003(2) 0.4649(3) 0.101(2) Uani 1 1 d . . . . .
H43A H 0.208610 0.602006 0.498598 0.152 Uiso 1 1 calc GR . . . .
H43B H 0.154419 0.565037 0.435245 0.152 Uiso 1 1 calc GR . . . .
H43C H 0.068279 0.592891 0.484134 0.152 Uiso 1 1 calc GR . . . .
C46 C 0.1401(5) 0.9637(2) 0.4744(3) 0.0800(14) Uani 1 1 d . . . . .
H46A H 0.068063 0.953438 0.446162 0.120 Uiso 1 1 calc GR . . . .
H46B H 0.173723 1.004333 0.460638 0.120 Uiso 1 1 calc GR . . . .
H46C H 0.120531 0.968106 0.518439 0.120 Uiso 1 1 calc GR . . . .
C34 C 0.0854(4) 0.6891(2) 0.1608(3) 0.0891(18) Uani 1 1 d . . . . .
H34A H 0.095901 0.685438 0.115258 0.134 Uiso 1 1 calc GR . . . .
H34B H 0.039830 0.652041 0.173707 0.134 Uiso 1 1 calc GR . . . .
H34C H 0.163126 0.689895 0.186042 0.134 Uiso 1 1 calc GR . . . .
C18 C 0.3863(3) 0.75668(14) 0.20330(13) 0.0347(6) Uani 1 1 d . . . . .
H18A H 0.327684 0.748128 0.166556 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.434565 0.717920 0.213007 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.437522 0.792535 0.193158 0.052 Uiso 1 1 calc GR . . . .
C45 C 0.3509(4) 0.9246(2) 0.5129(2) 0.0640(10) Uani 1 1 d . . . . .
H45A H 0.336782 0.926856 0.557979 0.096 Uiso 1 1 calc GR . . . .
H45B H 0.381032 0.966269 0.499514 0.096 Uiso 1 1 calc GR . . . .
H45C H 0.409309 0.890723 0.507294 0.096 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Al1 2.3132(7) . ?
Cu1 N1 2.003(2) . ?
Cu1 N2 2.010(2) . ?
Al1 N3 1.920(2) . ?
Al1 N4 1.922(2) . ?
Cl4 C17 1.735(3) . ?
Cl3 C13 1.726(3) . ?
Cl1 C7 1.735(3) . ?
Cl2 C11 1.734(4) . ?
N1 C2 1.330(3) . ?
N1 C6 1.403(3) . ?
N3 C21 1.340(3) . ?
N3 C35 1.452(3) . ?
N2 C12 1.408(3) . ?
N2 C4 1.331(3) . ?
N4 C19 1.342(3) . ?
N4 C23 1.445(3) . ?
C21 C20 1.390(3) . ?
C21 C22 1.502(3) . ?
C2 C1 1.517(4) . ?
C2 C3 1.399(4) . ?
C13 C12 1.405(4) . ?
C13 C14 1.380(4) . ?
C19 C20 1.396(4) . ?
C19 C18 1.513(3) . ?
C29 C24 1.526(4) . ?
C29 C31 1.530(5) . ?
C29 C30 1.511(5) . ?
C25 C24 1.396(4) . ?
C25 C26 1.371(5) . ?
C5 C4 1.514(4) . ?
C9 C10 1.376(6) . ?
C9 C8 1.386(6) . ?
C12 C17 1.396(4) . ?
C6 C11 1.399(4) . ?
C6 C7 1.401(4) . ?
C24 C23 1.402(4) . ?
C26 C27 1.383(5) . ?
C28 C23 1.400(4) . ?
C28 C27 1.393(4) . ?
C28 C32 1.529(4) . ?
C3 C4 1.392(4) . ?
C15 C16 1.380(5) . ?
C15 C14 1.380(5) . ?
C35 C40 1.396(4) . ?
C35 C36 1.408(4) . ?
C16 C17 1.391(4) . ?
C41 C36 1.522(5) . ?
C41 C42 1.527(5) . ?
C41 C43 1.507(5) . ?
C40 C39 1.399(4) . ?
C40 C44 1.513(5) . ?
C39 C38 1.374(6) . ?
C10 C11 1.378(5) . ?
C8 C7 1.383(4) . ?
C44 C46 1.523(5) . ?
C44 C45 1.535(5) . ?
C38 C37 1.385(6) . ?
C33 C32 1.520(5) . ?
C36 C37 1.394(4) . ?
C32 C34 1.524(6) . ?

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 Cu1 Al1 133.53(6) . . ?
N1 Cu1 N2 94.34(9) . . ?
N2 Cu1 Al1 132.09(6) . . ?
N3 Al1 Cu1 133.26(7) . . ?
N3 Al1 N4 92.21(9) . . ?
N4 Al1 Cu1 134.53(7) . . ?
C2 N1 Cu1 123.60(17) . . ?
C2 N1 C6 116.3(2) . . ?
C6 N1 Cu1 119.85(16) . . ?
C21 N3 Al1 127.69(17) . . ?
C21 N3 C35 116.5(2) . . ?
C35 N3 Al1 115.84(15) . . ?
C12 N2 Cu1 119.54(15) . . ?
C4 N2 Cu1 123.43(17) . . ?
C4 N2 C12 116.8(2) . . ?
C19 N4 Al1 127.79(17) . . ?
C19 N4 C23 116.8(2) . . ?
C23 N4 Al1 115.33(15) . . ?
N3 C21 C20 122.5(2) . . ?
N3 C21 C22 120.4(2) . . ?
C20 C21 C22 117.1(2) . . ?
N1 C2 C1 120.0(2) . . ?
N1 C2 C3 124.0(2) . . ?
C3 C2 C1 115.9(2) . . ?
C12 C13 Cl3 118.3(2) . . ?
C14 C13 Cl3 118.9(2) . . ?
C14 C13 C12 122.8(3) . . ?
N4 C19 C20 122.2(2) . . ?
N4 C19 C18 120.8(2) . . ?
C20 C19 C18 116.9(2) . . ?
C24 C29 C31 112.7(3) . . ?
C30 C29 C24 111.5(3) . . ?
C30 C29 C31 111.4(3) . . ?
C26 C25 C24 121.5(3) . . ?
C10 C9 C8 119.9(3) . . ?
C13 C12 N2 121.1(2) . . ?
C17 C12 N2 123.6(2) . . ?
C17 C12 C13 115.3(2) . . ?
C21 C20 C19 126.7(2) . . ?
C11 C6 N1 123.0(3) . . ?
C11 C6 C7 115.5(3) . . ?
C7 C6 N1 121.5(3) . . ?
C25 C24 C29 120.0(3) . . ?
C25 C24 C23 117.2(3) . . ?
C23 C24 C29 122.7(2) . . ?
C25 C26 C27 120.3(3) . . ?
C23 C28 C32 121.7(3) . . ?
C27 C28 C23 117.7(3) . . ?
C27 C28 C32 120.6(3) . . ?
C4 C3 C2 129.5(2) . . ?
C16 C15 C14 119.9(3) . . ?
C40 C35 N3 119.7(2) . . ?
C40 C35 C36 122.5(2) . . ?
C36 C35 N3 117.7(2) . . ?
C24 C23 N4 118.1(2) . . ?
C28 C23 N4 119.5(2) . . ?
C28 C23 C24 122.3(2) . . ?
C15 C16 C17 119.4(3) . . ?
N2 C4 C5 120.3(2) . . ?
N2 C4 C3 124.1(2) . . ?
C3 C4 C5 115.6(2) . . ?
C26 C27 C28 120.9(3) . . ?
C12 C17 Cl4 118.6(2) . . ?
C16 C17 Cl4 118.5(2) . . ?
C16 C17 C12 122.8(3) . . ?
C36 C41 C42 111.5(3) . . ?
C43 C41 C36 114.6(3) . . ?
C43 C41 C42 111.0(4) . . ?
C35 C40 C39 117.7(3) . . ?
C35 C40 C44 122.9(2) . . ?
C39 C40 C44 119.4(3) . . ?
C38 C39 C40 121.2(3) . . ?
C9 C10 C11 119.7(3) . . ?
C7 C8 C9 119.5(4) . . ?
C6 C11 Cl2 118.4(2) . . ?
C10 C11 Cl2 118.7(3) . . ?
C10 C11 C6 122.9(3) . . ?
C40 C44 C46 111.2(3) . . ?
C40 C44 C45 110.9(3) . . ?
C46 C44 C45 111.0(3) . . ?
C39 C38 C37 120.1(3) . . ?
C6 C7 Cl1 118.6(2) . . ?
C8 C7 Cl1 118.8(3) . . ?
C8 C7 C6 122.5(3) . . ?
C35 C36 C41 121.5(2) . . ?
C37 C36 C35 117.0(3) . . ?
C37 C36 C41 121.5(3) . . ?
C38 C37 C36 121.6(3) . . ?
C13 C14 C15 119.8(3) . . ?
C33 C32 C28 113.8(3) . . ?
C33 C32 C34 109.7(3) . . ?
C34 C32 C28 111.6(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.503
